LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.94936 4.94936 4.94936 Created orthogonal box = (0 0 0) to (6.0617 3.49972 165.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.08226 6.99945 8.57254 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 = 9.82562 ghost atom cutoff = 9.82562 binsize = 4.91281, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -233.75066 -233.75066 953.79069 -28.145036 -28.145036 2917.6621 -233.75066 0 100 -234.08573 -234.08573 58.18943 51.066665 56.500889 67.000736 -234.08573 0 200 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 201 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 Loop time of 0.381654 on 1 procs for 201 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.750655158 -234.09005809 -234.09005809 Force two-norm initial, final = 6.75041 0.0686587 Force max component initial, final = 6.40278 0.0644587 Final line search alpha, max atom move = 2.4493e-06 1.57879e-07 Iterations, force evaluations = 201 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24249 | 0.24249 | 0.24249 | 0.0 | 63.54 Neigh | 0.089002 | 0.089002 | 0.089002 | 0.0 | 23.32 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 3.26 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03768 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -234.19473 -234.19473 -232.2949 -2.4221748 -33.061709 -661.40082 -234.19473 0 257 -234.30619 -234.30619 -9.1147237 -2.0319675 -5.8761334 -19.43607 -234.30619 0 Loop time of 0.100852 on 1 procs for 56 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194726073 -234.306193493 -234.306193493 Force two-norm initial, final = 1.52593 0.0571588 Force max component initial, final = 1.45364 0.0427681 Final line search alpha, max atom move = 2.72732e-06 1.16643e-07 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068097 | 0.068097 | 0.068097 | 0.0 | 67.52 Neigh | 0.022143 | 0.022143 | 0.022143 | 0.0 | 21.96 Comm | 0.003583 | 0.003583 | 0.003583 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007029 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 49 Dangerous builds = 28 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -234.30619 -234.30619 -9.1147237 -2.0319675 -5.8761334 -19.43607 -234.30619 0 300 -234.31079 -234.31079 -3.8436602 1.1150693 -7.9687047 -4.6773451 -234.31079 0 340 -234.31255 -234.31255 7.8754267 4.7363672 10.665853 8.2240601 -234.31255 0 Loop time of 0.268646 on 1 procs for 83 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.306193493 -234.312548948 -234.312548948 Force two-norm initial, final = 0.0570094 0.0337219 Force max component initial, final = 0.0426612 0.0234095 Final line search alpha, max atom move = 6.51821e-06 1.52588e-07 Iterations, force evaluations = 83 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16853 | 0.16853 | 0.16853 | 0.0 | 62.73 Neigh | 0.070724 | 0.070724 | 0.070724 | 0.0 | 26.33 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 7.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.05 Other | | 0.01043 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340 -234.30801 -234.30801 24.947808 -62.343454 96.904274 40.282604 -234.30801 0 351 -234.30817 -234.30817 4.2002057 6.5315455 4.7042896 1.364782 -234.30817 0 Loop time of 0.0717039 on 1 procs for 11 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.308008992 -234.308170091 -234.308170091 Force two-norm initial, final = 0.268726 0.0234603 Force max component initial, final = 0.212684 0.0143413 Final line search alpha, max atom move = 1.22434e-05 1.75586e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039155 | 0.039155 | 0.039155 | 0.0 | 54.61 Neigh | 0.004698 | 0.004698 | 0.004698 | 0.0 | 6.55 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.04 Other | | 0.02681 | | | 37.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351 -234.29718 -234.29718 49.271859 -35.350443 97.379214 85.786806 -234.29718 0 374 -234.29762 -234.29762 8.5692277 -11.046319 25.326674 11.427328 -234.29762 0 Loop time of 0.118486 on 1 procs for 23 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297183961 -234.297617454 -234.297617454 Force two-norm initial, final = 0.297352 0.0666428 Force max component initial, final = 0.213736 0.0555847 Final line search alpha, max atom move = 1.886e-06 1.04833e-07 Iterations, force evaluations = 23 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070933 | 0.070933 | 0.070933 | 0.0 | 59.87 Neigh | 0.041384 | 0.041384 | 0.041384 | 0.0 | 34.93 Comm | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.05 Other | | 0.004261 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 -234.28379 -234.28379 70.361363 -34.366907 115.91116 129.53984 -234.28379 0 400 -234.28459 -234.28459 -3.9007714 -0.55146617 -8.6758849 -2.4749632 -234.28459 0 421 -234.28514 -234.28514 9.0330578 9.1994748 11.675343 6.2243554 -234.28514 0 Loop time of 0.0789459 on 1 procs for 47 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.283786175 -234.285137537 -234.285137537 Force two-norm initial, final = 0.392664 0.0408282 Force max component initial, final = 0.284351 0.0256267 Final line search alpha, max atom move = 4.6661e-06 1.19577e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053253 | 0.053253 | 0.053253 | 0.0 | 67.45 Neigh | 0.017015 | 0.017015 | 0.017015 | 0.0 | 21.55 Comm | 0.0029016 | 0.0029016 | 0.0029016 | 0.0 | 3.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005689 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 36 Dangerous builds = 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 : 421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421 -234.2722 -234.2722 77.131974 1.1202802 91.105443 139.1702 -234.2722 0 433 -234.27282 -234.27282 2.7487745 0.23133424 0.95683211 7.058157 -234.27282 0 Loop time of 0.0295329 on 1 procs for 12 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27219866 -234.272815898 -234.272815898 Force two-norm initial, final = 0.370496 0.0244127 Force max component initial, final = 0.305534 0.0154943 Final line search alpha, max atom move = 1.52588e-05 2.36425e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020962 | 0.020962 | 0.020962 | 0.0 | 70.98 Neigh | 0.0055547 | 0.0055547 | 0.0055547 | 0.0 | 18.81 Comm | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001996 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 14 Dangerous builds = 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 : 433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433 -234.26166 -234.26166 71.695422 5.3501674 66.656344 143.07976 -234.26166 0 445 -234.26228 -234.26228 12.850009 10.897924 9.5850767 18.067027 -234.26228 0 Loop time of 0.034394 on 1 procs for 12 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261660651 -234.262278581 -234.262278581 Force two-norm initial, final = 0.351164 0.0571953 Force max component initial, final = 0.314171 0.0396663 Final line search alpha, max atom move = 3.28441e-06 1.3028e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024791 | 0.024791 | 0.024791 | 0.0 | 72.08 Neigh | 0.0057232 | 0.0057232 | 0.0057232 | 0.0 | 16.64 Comm | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002668 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 14 Dangerous builds = 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 : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445 -234.25402 -234.25402 76.529481 27.732251 58.697661 143.15853 -234.25402 0 462 -234.25483 -234.25483 9.5326891 8.1662543 6.199848 14.231965 -234.25483 0 Loop time of 0.040369 on 1 procs for 17 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 = -234.254016019 -234.254825275 -234.254825275 Force two-norm initial, final = 0.348398 0.0422027 Force max component initial, final = 0.314388 0.0312516 Final line search alpha, max atom move = 4.88257e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028445 | 0.028445 | 0.028445 | 0.0 | 70.46 Neigh | 0.0074058 | 0.0074058 | 0.0074058 | 0.0 | 18.35 Comm | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.003018 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462 -234.24973 -234.24973 60.145347 28.803451 37.942823 113.68977 -234.24973 0 500 -234.25091 -234.25091 -4.9374415 -23.288108 -3.9552599 12.431043 -234.25091 0 550 -234.25163 -234.25163 8.4004429 10.76447 0.13789028 14.298969 -234.25163 0 Loop time of 0.137666 on 1 procs for 88 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249732392 -234.251633887 -234.251633887 Force two-norm initial, final = 0.274537 0.0483552 Force max component initial, final = 0.249712 0.0314046 Final line search alpha, max atom move = 2.66969e-06 8.38405e-08 Iterations, force evaluations = 88 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087075 | 0.087075 | 0.087075 | 0.0 | 63.25 Neigh | 0.036267 | 0.036267 | 0.036267 | 0.0 | 26.34 Comm | 0.0051877 | 0.0051877 | 0.0051877 | 0.0 | 3.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.08 Other | | 0.009006 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 80 Dangerous builds = 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 : 550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550 -234.24972 -234.24972 36.681065 23.808947 14.085006 72.149241 -234.24972 0 581 -234.25037 -234.25037 1.9485677 -3.4542457 7.4382495 1.8616994 -234.25037 0 Loop time of 0.06267 on 1 procs for 31 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249723497 -234.250374328 -234.250374328 Force two-norm initial, final = 0.175428 0.0235054 Force max component initial, final = 0.15849 0.016343 Final line search alpha, max atom move = 2.10379e-05 3.43822e-07 Iterations, force evaluations = 31 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040414 | 0.040414 | 0.040414 | 0.0 | 64.49 Neigh | 0.015655 | 0.015655 | 0.015655 | 0.0 | 24.98 Comm | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.09 Other | | 0.004202 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581 -234.25109 -234.25109 3.2831717 -5.3372797 4.0444224 11.142373 -234.25109 0 582 -234.25109 -234.25109 3.2831717 -5.3372797 4.0444224 11.142373 -234.25109 0 Loop time of 0.0165739 on 1 procs for 1 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 = -234.251088139 -234.251088139 -234.251088139 Force two-norm initial, final = 0.0304029 0.0304029 Force max component initial, final = 0.0244785 0.0244785 Final line search alpha, max atom move = 1.24671e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013617 | 0.013617 | 0.013617 | 0.0 | 82.16 Neigh | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 5.99 Comm | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.17 Other | | 0.001466 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582 -234.25398 -234.25398 -19.344799 -18.959133 -16.070586 -23.004677 -234.25398 0 591 -234.25405 -234.25405 2.1882661 1.0787897 2.1169231 3.3690856 -234.25405 0 Loop time of 0.0270689 on 1 procs for 9 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253979164 -234.25405304 -234.25405304 Force two-norm initial, final = 0.0770122 0.0120755 Force max component initial, final = 0.0505386 0.00740134 Final line search alpha, max atom move = 6.10352e-05 4.51742e-07 Iterations, force evaluations = 9 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020259 | 0.020259 | 0.020259 | 0.0 | 74.84 Neigh | 0.0039213 | 0.0039213 | 0.0039213 | 0.0 | 14.49 Comm | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002009 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591 -234.25912 -234.25912 -36.630052 -13.643635 -34.262074 -61.984447 -234.25912 0 600 -234.25936 -234.25936 3.0693249 -2.9458666 -8.0189353 20.172776 -234.25936 0 615 -234.2594 -234.2594 10.378986 21.784393 7.7507551 1.6018115 -234.2594 0 Loop time of 0.0558081 on 1 procs for 24 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.259115806 -234.259401358 -234.259401358 Force two-norm initial, final = 0.162735 0.0518541 Force max component initial, final = 0.136166 0.0478518 Final line search alpha, max atom move = 3.59499e-06 1.72027e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037447 | 0.037447 | 0.037447 | 0.0 | 67.10 Neigh | 0.012076 | 0.012076 | 0.012076 | 0.0 | 21.64 Comm | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 3.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.004174 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615 -234.2668 -234.2668 -37.07166 15.064751 -44.249291 -82.03044 -234.2668 0 649 -234.26725 -234.26725 3.9447641 8.4426872 3.1981157 0.19348941 -234.26725 0 Loop time of 0.0736532 on 1 procs for 34 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266797494 -234.267250373 -234.267250373 Force two-norm initial, final = 0.211467 0.0209108 Force max component initial, final = 0.180181 0.0185406 Final line search alpha, max atom move = 1.64599e-05 3.05176e-07 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051364 | 0.051364 | 0.051364 | 0.0 | 69.74 Neigh | 0.014025 | 0.014025 | 0.014025 | 0.0 | 19.04 Comm | 0.0025547 | 0.0025547 | 0.0025547 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.09 Other | | 0.005645 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649 -234.27651 -234.27651 -46.861458 12.507293 -62.263006 -90.828662 -234.27651 0 659 -234.27698 -234.27698 1.9134847 -5.1050238 28.321909 -17.476431 -234.27698 0 Loop time of 0.0369749 on 1 procs for 10 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276510137 -234.276975411 -234.276975411 Force two-norm initial, final = 0.248935 0.0757385 Force max component initial, final = 0.199486 0.062209 Final line search alpha, max atom move = 1.45932e-06 9.07828e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029594 | 0.029594 | 0.029594 | 0.0 | 80.04 Neigh | 0.0041678 | 0.0041678 | 0.0041678 | 0.0 | 11.27 Comm | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002256 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15010 ave 15010 max 15010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15010 Ave neighs/atom = 129.397 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 : 659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659 -234.28698 -234.28698 -47.801814 8.3660807 -46.43935 -105.33217 -234.28698 0 670 -234.28766 -234.28766 1.7789111 -0.66104245 11.844251 -5.8464755 -234.28766 0 Loop time of 0.0609059 on 1 procs for 11 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.28698374 -234.287662199 -234.287662199 Force two-norm initial, final = 0.259815 0.0366639 Force max component initial, final = 0.231313 0.0260091 Final line search alpha, max atom move = 5.12675e-06 1.33342e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053726 | 0.053726 | 0.053726 | 0.0 | 88.21 Neigh | 0.0034184 | 0.0034184 | 0.0034184 | 0.0 | 5.61 Comm | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.06 Other | | 0.002701 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670 -234.2969 -234.2969 -40.099271 25.565056 -67.657686 -78.205184 -234.2969 0 687 -234.29763 -234.29763 3.4705503 3.1678901 8.2839497 -1.040189 -234.29763 0 Loop time of 0.079978 on 1 procs for 17 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.296899767 -234.297628916 -234.297628916 Force two-norm initial, final = 0.238049 0.0286651 Force max component initial, final = 0.17172 0.0181911 Final line search alpha, max atom move = 9.99263e-06 1.81777e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037286 | 0.037286 | 0.037286 | 0.0 | 46.62 Neigh | 0.037737 | 0.037737 | 0.037737 | 0.0 | 47.18 Comm | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.06 Other | | 0.003287 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687 -234.30314 -234.30314 -19.368055 50.424586 -68.083219 -40.445531 -234.30314 0 696 -234.30343 -234.30343 -11.12165 -6.2832271 -10.939147 -16.142577 -234.30343 0 Loop time of 0.048862 on 1 procs for 9 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303142636 -234.303425338 -234.303425338 Force two-norm initial, final = 0.209822 0.0486666 Force max component initial, final = 0.149479 0.0354428 Final line search alpha, max atom move = 7.19685e-06 2.55077e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043955 | 0.043955 | 0.043955 | 0.0 | 89.96 Neigh | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 4.87 Comm | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Other | | 0.001784 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696 -234.30176 -234.30176 -5.530828 66.386861 -77.163334 -5.8160116 -234.30176 0 698 -234.3018 -234.3018 24.285015 32.154846 16.768776 23.931423 -234.3018 0 Loop time of 0.0393469 on 1 procs for 2 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301756319 -234.301796435 -234.301796435 Force two-norm initial, final = 0.224399 0.0966802 Force max component initial, final = 0.169411 0.0705718 Final line search alpha, max atom move = 8.75616e-07 6.17938e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037036 | 0.037036 | 0.037036 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.001756 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698 -234.28985 -234.28985 60.528222 122.09963 -35.232994 94.718028 -234.28985 0 700 -234.28991 -234.28991 -16.590476 -9.3426086 -15.747893 -24.680927 -234.28991 0 707 -234.2901 -234.2901 4.465647 7.0742556 6.8358237 -0.51313815 -234.2901 0 Loop time of 0.0429931 on 1 procs for 9 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289850887 -234.2901024 -234.2901024 Force two-norm initial, final = 0.349664 0.0243985 Force max component initial, final = 0.26805 0.0155274 Final line search alpha, max atom move = 1.69867e-05 2.6376e-07 Iterations, force evaluations = 9 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036209 | 0.036209 | 0.036209 | 0.0 | 84.22 Neigh | 0.0037909 | 0.0037909 | 0.0037909 | 0.0 | 8.82 Comm | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 1.97 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.002101 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707 -234.26628 -234.26628 67.191602 98.001676 -30.216365 133.7895 -234.26628 0 736 -234.26727 -234.26727 2.7196854 -4.2676107 7.9779824 4.4486845 -234.26727 0 Loop time of 0.104858 on 1 procs for 29 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266280611 -234.267266101 -234.267266101 Force two-norm initial, final = 0.37673 0.0232207 Force max component initial, final = 0.29375 0.0175247 Final line search alpha, max atom move = 1.14381e-05 2.0045e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087087 | 0.087087 | 0.087087 | 0.0 | 83.05 Neigh | 0.01167 | 0.01167 | 0.01167 | 0.0 | 11.13 Comm | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.05 Other | | 0.004058 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736 -234.23227 -234.23227 84.983737 72.367478 -14.69634 197.28007 -234.23227 0 755 -234.23416 -234.23416 6.3554879 9.3333652 1.6662078 8.0668907 -234.23416 0 Loop time of 0.0862148 on 1 procs for 19 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.232273733 -234.234157982 -234.234157982 Force two-norm initial, final = 0.47325 0.0321272 Force max component initial, final = 0.433219 0.0204997 Final line search alpha, max atom move = 7.32652e-06 1.50192e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075567 | 0.075567 | 0.075567 | 0.0 | 87.65 Neigh | 0.0072105 | 0.0072105 | 0.0072105 | 0.0 | 8.36 Comm | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Other | | 0.0022 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755 -234.18984 -234.18984 101.88722 64.135248 -8.655125 250.18153 -234.18984 0 800 -234.19411 -234.19411 29.952344 0.052366874 43.900683 45.903983 -234.19411 0 811 -234.19416 -234.19416 2.3804577 3.5789437 3.2469733 0.31545601 -234.19416 0 Loop time of 0.170899 on 1 procs for 56 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.189836553 -234.194156955 -234.194156955 Force two-norm initial, final = 0.583227 0.0157408 Force max component initial, final = 0.549496 0.00786357 Final line search alpha, max atom move = 3.05176e-05 2.39977e-07 Iterations, force evaluations = 56 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10575 | 0.10575 | 0.10575 | 0.0 | 61.88 Neigh | 0.035866 | 0.035866 | 0.035866 | 0.0 | 20.99 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 9.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.04 Other | | 0.01329 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811 -234.14575 -234.14575 103.35292 34.821775 4.1624785 271.0745 -234.14575 0 863 -234.14999 -234.14999 2.0219225 -0.58417859 -2.2948745 8.9448205 -234.14999 0 Loop time of 0.171256 on 1 procs for 52 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.145750869 -234.149989887 -234.149989887 Force two-norm initial, final = 0.616268 0.0256648 Force max component initial, final = 0.595544 0.0196468 Final line search alpha, max atom move = 1.55331e-05 3.05176e-07 Iterations, force evaluations = 52 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10397 | 0.10397 | 0.10397 | 0.0 | 60.71 Neigh | 0.043209 | 0.043209 | 0.043209 | 0.0 | 25.23 Comm | 0.003252 | 0.003252 | 0.003252 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.06 Other | | 0.02073 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 58 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 : 863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863 -234.10008 -234.10008 104.49871 11.064737 6.7999451 295.63146 -234.10008 0 900 -234.10486 -234.10486 -20.723022 6.8808995 -59.977828 -9.0721385 -234.10486 0 921 -234.10541 -234.10541 6.6724281 -0.014519132 6.1657637 13.86604 -234.10541 0 Loop time of 0.231561 on 1 procs for 58 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.100077402 -234.105409265 -234.105409265 Force two-norm initial, final = 0.668165 0.0447944 Force max component initial, final = 0.649678 0.0304647 Final line search alpha, max atom move = 5.00868e-06 1.52588e-07 Iterations, force evaluations = 58 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14853 | 0.14853 | 0.14853 | 0.0 | 64.14 Neigh | 0.071271 | 0.071271 | 0.071271 | 0.0 | 30.78 Comm | 0.0041184 | 0.0041184 | 0.0041184 | 0.0 | 1.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.04 Other | | 0.007529 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921 -234.05942 -234.05942 101.29532 -3.4660396 18.718144 288.63386 -234.05942 0 941 -234.06202 -234.06202 6.5616796 5.1620011 4.6759513 9.8470864 -234.06202 0 Loop time of 0.0932221 on 1 procs for 20 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.059415778 -234.062023506 -234.062023506 Force two-norm initial, final = 0.646429 0.0345679 Force max component initial, final = 0.634499 0.0216394 Final line search alpha, max atom move = 7.0514e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080094 | 0.080094 | 0.080094 | 0.0 | 85.92 Neigh | 0.0082695 | 0.0082695 | 0.0082695 | 0.0 | 8.87 Comm | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Other | | 0.003267 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 22 Dangerous builds = 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 : 941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941 -234.01716 -234.01716 94.828302 -9.0050875 16.831354 276.65864 -234.01716 0 982 -234.02203 -234.02203 3.4983416 3.1999671 -2.1160412 9.411099 -234.02203 0 Loop time of 0.152734 on 1 procs for 41 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.017159784 -234.022031156 -234.022031156 Force two-norm initial, final = 0.626442 0.0308738 Force max component initial, final = 0.608339 0.0206894 Final line search alpha, max atom move = 7.37516e-06 1.52588e-07 Iterations, force evaluations = 41 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10412 | 0.10412 | 0.10412 | 0.0 | 68.17 Neigh | 0.040848 | 0.040848 | 0.040848 | 0.0 | 26.74 Comm | 0.0027535 | 0.0027535 | 0.0027535 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.05 Other | | 0.004937 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 48 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 : 982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982 -233.98242 -233.98242 77.678669 -14.693701 5.429454 242.30025 -233.98242 0 1000 -233.98487 -233.98487 -9.673103 -0.61197614 -46.69448 18.287147 -233.98487 0 1084 -233.98776 -233.98776 3.9717949 2.5047792 1.4814761 7.9291294 -233.98776 0 Loop time of 0.291235 on 1 procs for 102 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.982422324 -233.987756725 -233.987756725 Force two-norm initial, final = 0.545637 0.0256074 Force max component initial, final = 0.532945 0.0174368 Final line search alpha, max atom move = 1.52588e-05 2.66065e-07 Iterations, force evaluations = 102 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16412 | 0.16412 | 0.16412 | 0.0 | 56.35 Neigh | 0.092435 | 0.092435 | 0.092435 | 0.0 | 31.74 Comm | 0.0051844 | 0.0051844 | 0.0051844 | 0.0 | 1.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.05 Other | | 0.02933 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 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 : 1084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084 -233.95317 -233.95317 62.680868 -17.483614 3.3616707 202.16455 -233.95317 0 1100 -233.95486 -233.95486 -7.6763538 1.6118176 -7.3884465 -17.252433 -233.95486 0 1141 -233.95581 -233.95581 21.303547 15.51684 32.138375 16.255426 -233.95581 0 Loop time of 0.188201 on 1 procs for 57 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.95316946 -233.955806917 -233.955806917 Force two-norm initial, final = 0.457669 0.0885542 Force max component initial, final = 0.44477 0.0707224 Final line search alpha, max atom move = 9.45661e-07 6.68794e-08 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12889 | 0.12889 | 0.12889 | 0.0 | 68.48 Neigh | 0.033741 | 0.033741 | 0.033741 | 0.0 | 17.93 Comm | 0.0033062 | 0.0033062 | 0.0033062 | 0.0 | 1.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.04 Other | | 0.02216 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141 -233.92554 -233.92554 64.435739 -10.157576 30.098292 173.3665 -233.92554 0 1188 -233.92711 -233.92711 5.3334305 -1.4219665 9.2444721 8.177786 -233.92711 0 Loop time of 0.148661 on 1 procs for 47 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.925539422 -233.927109721 -233.927109721 Force two-norm initial, final = 0.396033 0.0308693 Force max component initial, final = 0.381472 0.0203445 Final line search alpha, max atom move = 7.62939e-06 1.55216e-07 Iterations, force evaluations = 47 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069472 | 0.069472 | 0.069472 | 0.0 | 46.73 Neigh | 0.045826 | 0.045826 | 0.045826 | 0.0 | 30.83 Comm | 0.0029671 | 0.0029671 | 0.0029671 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Other | | 0.03033 | | | 20.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 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 : 1188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188 -233.90138 -233.90138 35.402034 -32.078392 6.2218068 132.06269 -233.90138 0 1200 -233.90181 -233.90181 -7.2122579 -4.5566681 -23.375419 6.2953138 -233.90181 0 1209 -233.90193 -233.90193 1.8525968 3.0141344 2.9084289 -0.36477282 -233.90193 0 Loop time of 0.0786512 on 1 procs for 21 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.901378236 -233.901929052 -233.901929052 Force two-norm initial, final = 0.303329 0.0187344 Force max component initial, final = 0.290644 0.00663546 Final line search alpha, max atom move = 3.05176e-05 2.02498e-07 Iterations, force evaluations = 21 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045239 | 0.045239 | 0.045239 | 0.0 | 57.52 Neigh | 0.029159 | 0.029159 | 0.029159 | 0.0 | 37.07 Comm | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 1.87 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.06 Other | | 0.002704 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 1209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209 -233.88073 -233.88073 23.511841 -27.675298 0.61484672 97.595975 -233.88073 0 1265 -233.88208 -233.88208 2.3948654 0.57660989 -1.466917 8.0749032 -233.88208 0 Loop time of 0.167769 on 1 procs for 56 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.88073086 -233.882081574 -233.882081574 Force two-norm initial, final = 0.229684 0.0205926 Force max component initial, final = 0.214812 0.017772 Final line search alpha, max atom move = 1.77956e-05 3.16264e-07 Iterations, force evaluations = 56 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11775 | 0.11775 | 0.11775 | 0.0 | 70.19 Neigh | 0.035211 | 0.035211 | 0.035211 | 0.0 | 20.99 Comm | 0.003072 | 0.003072 | 0.003072 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Other | | 0.01168 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 63 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 : 1265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265 -233.86704 -233.86704 17.307291 -22.540095 -2.5143191 76.976287 -233.86704 0 1289 -233.86732 -233.86732 4.0407511 2.2423035 6.948889 2.9310609 -233.86732 0 Loop time of 0.081219 on 1 procs for 24 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.867041753 -233.867324336 -233.867324336 Force two-norm initial, final = 0.179961 0.0207011 Force max component initial, final = 0.169443 0.0152974 Final line search alpha, max atom move = 1.99496e-05 3.05176e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058118 | 0.058118 | 0.058118 | 0.0 | 71.56 Neigh | 0.019039 | 0.019039 | 0.019039 | 0.0 | 23.44 Comm | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.00269 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 1289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289 -233.85903 -233.85903 12.428301 -10.155547 6.2703614 41.17009 -233.85903 0 1300 -233.85912 -233.85912 10.6536 6.9402442 13.127395 11.893159 -233.85912 0 1314 -233.85923 -233.85923 2.5721918 5.1126589 2.2974803 0.30643633 -233.85923 0 Loop time of 0.071779 on 1 procs for 25 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.859034275 -233.859228437 -233.859228437 Force two-norm initial, final = 0.0957452 0.0164077 Force max component initial, final = 0.0906307 0.011256 Final line search alpha, max atom move = 3.05176e-05 3.43507e-07 Iterations, force evaluations = 25 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044725 | 0.044725 | 0.044725 | 0.0 | 62.31 Neigh | 0.023203 | 0.023203 | 0.023203 | 0.0 | 32.33 Comm | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 1.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.05 Other | | 0.002536 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314 -233.85815 -233.85815 3.7411863 4.6339233 1.2049646 5.384671 -233.85815 0 1316 -233.85815 -233.85815 1.950112 2.7838538 -0.36222293 3.4287051 -233.85815 0 Loop time of 0.037812 on 1 procs for 2 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.858147154 -233.858147203 -233.858147203 Force two-norm initial, final = 0.0187776 0.014002 Force max component initial, final = 0.0118541 0.00754818 Final line search alpha, max atom move = 6.10352e-05 4.60704e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034068 | 0.034068 | 0.034068 | 0.0 | 90.10 Neigh | 0.001668 | 0.001668 | 0.001668 | 0.0 | 4.41 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.001491 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316 -233.86423 -233.86423 -4.4257268 13.79669 -2.2443139 -24.829556 -233.86423 0 1319 -233.86424 -233.86424 9.8057053 13.548928 8.2434655 7.6247223 -233.86424 0 Loop time of 0.0372672 on 1 procs for 3 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.864230326 -233.864235313 -233.864235313 Force two-norm initial, final = 0.0650997 0.0423943 Force max component initial, final = 0.0546615 0.0298253 Final line search alpha, max atom move = 5.11605e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034513 | 0.034513 | 0.034513 | 0.0 | 92.61 Neigh | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 2.63 Comm | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.001288 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 1319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319 -233.87683 -233.87683 -3.4106602 34.560993 6.3914758 -51.184449 -233.87683 0 1335 -233.87714 -233.87714 1.9498962 -1.9325276 0.11350441 7.6687117 -233.87714 0 Loop time of 0.0821738 on 1 procs for 16 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.876833429 -233.877136138 -233.877136138 Force two-norm initial, final = 0.142465 0.0203618 Force max component initial, final = 0.112677 0.0168835 Final line search alpha, max atom move = 1.80753e-05 3.05176e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031422 | 0.031422 | 0.031422 | 0.0 | 38.24 Neigh | 0.017663 | 0.017663 | 0.017663 | 0.0 | 21.49 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 17.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.05 Other | | 0.01884 | | | 22.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 1335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335 -233.89545 -233.89545 -17.424396 26.583509 -0.87999279 -77.976706 -233.89545 0 1360 -233.89576 -233.89576 6.4492941 14.242969 -1.3572692 6.4621826 -233.89576 0 Loop time of 0.104905 on 1 procs for 25 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.895450753 -233.895758176 -233.895758176 Force two-norm initial, final = 0.185759 0.0371655 Force max component initial, final = 0.17165 0.0313479 Final line search alpha, max atom move = 6.22675e-06 1.95196e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056285 | 0.056285 | 0.056285 | 0.0 | 53.65 Neigh | 0.028116 | 0.028116 | 0.028116 | 0.0 | 26.80 Comm | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.04 Other | | 0.01879 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360 -233.9186 -233.9186 -20.150986 44.529037 -1.05744 -103.92455 -233.9186 0 1391 -233.91908 -233.91908 -4.5812146 -7.2166043 -3.7458769 -2.7811625 -233.91908 0 Loop time of 0.095953 on 1 procs for 31 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.918598518 -233.919081388 -233.919081388 Force two-norm initial, final = 0.251922 0.0205553 Force max component initial, final = 0.228748 0.01588 Final line search alpha, max atom move = 4.08544e-05 6.48769e-07 Iterations, force evaluations = 31 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049171 | 0.049171 | 0.049171 | 0.0 | 51.25 Neigh | 0.025428 | 0.025428 | 0.025428 | 0.0 | 26.50 Comm | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.05 Other | | 0.01928 | | | 20.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 34 Dangerous builds = 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 : 1391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391 -233.94527 -233.94527 -40.835194 18.356521 -3.1976624 -137.66444 -233.94527 0 1400 -233.94587 -233.94587 9.760394 33.080979 11.248773 -15.048571 -233.94587 0 1403 -233.94588 -233.94588 5.8177283 2.6002457 3.4326599 11.420279 -233.94588 0 Loop time of 0.081619 on 1 procs for 12 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.945266216 -233.94587586 -233.94587586 Force two-norm initial, final = 0.311216 0.0336861 Force max component initial, final = 0.302991 0.0251401 Final line search alpha, max atom move = 7.23338e-06 1.81848e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039003 | 0.039003 | 0.039003 | 0.0 | 47.79 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 28.25 Comm | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 1.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Other | | 0.01833 | | | 22.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 22 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 : 1403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403 -233.97432 -233.97432 -42.057977 20.424219 2.3826724 -148.98082 -233.97432 0 1451 -233.97644 -233.97644 2.8205729 10.188588 -0.024415522 -1.7024535 -233.97644 0 Loop time of 0.15633 on 1 procs for 48 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.974320368 -233.976444808 -233.976444808 Force two-norm initial, final = 0.340067 0.0254572 Force max component initial, final = 0.327849 0.0224142 Final line search alpha, max atom move = 1.42065e-05 3.18427e-07 Iterations, force evaluations = 48 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085195 | 0.085195 | 0.085195 | 0.0 | 54.50 Neigh | 0.062122 | 0.062122 | 0.062122 | 0.0 | 39.74 Comm | 0.0033877 | 0.0033877 | 0.0033877 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.04 Other | | 0.005555 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 56 Dangerous builds = 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 : 1451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451 -234.00775 -234.00775 -58.912451 23.201092 -5.4265255 -194.51192 -234.00775 0 1481 -234.01002 -234.01002 -3.9182491 -5.373748 -6.1470604 -0.23393899 -234.01002 0 Loop time of 0.110641 on 1 procs for 30 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.007748702 -234.010015992 -234.010015992 Force two-norm initial, final = 0.440907 0.0268743 Force max component initial, final = 0.427966 0.0135216 Final line search alpha, max atom move = 1.52588e-05 2.06323e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048671 | 0.048671 | 0.048671 | 0.0 | 43.99 Neigh | 0.025156 | 0.025156 | 0.025156 | 0.0 | 22.74 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 15.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.04 Other | | 0.01947 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14969 ave 14969 max 14969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14969 Ave neighs/atom = 129.043 Neighbor list builds = 25 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 : 1481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481 -234.04345 -234.04345 -77.486085 3.4080347 -16.084941 -219.78135 -234.04345 0 1500 -234.04627 -234.04627 -22.138744 44.76642 -90.344594 -20.838059 -234.04627 0 1544 -234.04764 -234.04764 11.961716 9.7622944 8.420512 17.702343 -234.04764 0 Loop time of 0.203752 on 1 procs for 63 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.043452334 -234.04763808 -234.04763808 Force two-norm initial, final = 0.498032 0.051358 Force max component initial, final = 0.483461 0.0389485 Final line search alpha, max atom move = 2.93901e-06 1.1447e-07 Iterations, force evaluations = 63 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12529 | 0.12529 | 0.12529 | 0.0 | 61.49 Neigh | 0.068671 | 0.068671 | 0.068671 | 0.0 | 33.70 Comm | 0.0034375 | 0.0034375 | 0.0034375 | 0.0 | 1.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Other | | 0.006244 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 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 : 1544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544 -234.08462 -234.08462 -74.794479 10.822251 -4.7633258 -230.44236 -234.08462 0 1566 -234.08755 -234.08755 13.691943 7.4691017 6.2199366 27.386789 -234.08755 0 Loop time of 0.093997 on 1 procs for 22 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.084615147 -234.087548124 -234.087548124 Force two-norm initial, final = 0.518957 0.0723323 Force max component initial, final = 0.506739 0.0602429 Final line search alpha, max atom move = 1.5722e-06 9.47137e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06399 | 0.06399 | 0.06399 | 0.0 | 68.08 Neigh | 0.025219 | 0.025219 | 0.025219 | 0.0 | 26.83 Comm | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.04 Other | | 0.003169 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 22 Dangerous builds = 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 : 1566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566 -234.12534 -234.12534 -79.989527 -5.4339094 -6.0832215 -228.45145 -234.12534 0 1600 -234.13196 -234.13196 104.20893 35.004349 165.10303 112.51941 -234.13196 0 1653 -234.13472 -234.13472 -0.66581119 -9.4206 -5.8285134 13.25168 -234.13472 0 Loop time of 0.13791 on 1 procs for 87 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125335298 -234.13472072 -234.13472072 Force two-norm initial, final = 0.51664 0.0394234 Force max component initial, final = 0.502208 0.0291403 Final line search alpha, max atom move = 5.23631e-06 1.52588e-07 Iterations, force evaluations = 87 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09387 | 0.09387 | 0.09387 | 0.0 | 68.07 Neigh | 0.031624 | 0.031624 | 0.031624 | 0.0 | 22.93 Comm | 0.0045884 | 0.0045884 | 0.0045884 | 0.0 | 3.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.10 Other | | 0.007677 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 90 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 : 1653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653 -234.17586 -234.17586 -102.35858 -39.954072 -12.267876 -254.8538 -234.17586 0 1700 -234.17968 -234.17968 -47.559582 -33.554012 -8.8491964 -100.27554 -234.17968 0 1765 -234.18073 -234.18073 -2.0786659 -0.90329063 -5.2858182 -0.046888795 -234.18073 0 Loop time of 0.157664 on 1 procs for 112 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175859115 -234.180733541 -234.180733541 Force two-norm initial, final = 0.580992 0.0152871 Force max component initial, final = 0.560052 0.011611 Final line search alpha, max atom move = 3.05176e-05 3.54341e-07 Iterations, force evaluations = 112 253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096128 | 0.096128 | 0.096128 | 0.0 | 60.97 Neigh | 0.045771 | 0.045771 | 0.045771 | 0.0 | 29.03 Comm | 0.0061271 | 0.0061271 | 0.0061271 | 0.0 | 3.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.09 Other | | 0.009477 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 Neighbor list builds = 116 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765 -234.22008 -234.22008 -102.96616 -52.866472 -2.5624385 -253.46958 -234.22008 0 1800 -234.22369 -234.22369 -1.532042 16.744792 -17.997007 -3.3439109 -234.22369 0 1815 -234.22399 -234.22399 10.871315 7.9141718 8.7600284 15.939745 -234.22399 0 Loop time of 0.0805252 on 1 procs for 50 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.220081619 -234.223989171 -234.223989171 Force two-norm initial, final = 0.582129 0.0463788 Force max component initial, final = 0.556828 0.0350275 Final line search alpha, max atom move = 2.86375e-06 1.0031e-07 Iterations, force evaluations = 50 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048805 | 0.048805 | 0.048805 | 0.0 | 60.61 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 29.53 Comm | 0.0031466 | 0.0031466 | 0.0031466 | 0.0 | 3.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.004717 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 Neighbor list builds = 61 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 : 1815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815 -234.25815 -234.25815 -82.028025 -66.134446 23.898251 -203.84788 -234.25815 0 1847 -234.26165 -234.26165 12.215971 -1.4338353 18.048835 20.032915 -234.26165 0 Loop time of 0.10431 on 1 procs for 32 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258146468 -234.261646179 -234.261646179 Force two-norm initial, final = 0.486291 0.0618717 Force max component initial, final = 0.447671 0.0440063 Final line search alpha, max atom move = 1.88756e-06 8.30646e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072323 | 0.072323 | 0.072323 | 0.0 | 69.33 Neigh | 0.027021 | 0.027021 | 0.027021 | 0.0 | 25.90 Comm | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.04 Other | | 0.003117 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 1847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847 -234.28807 -234.28807 -64.565317 -92.999815 49.484189 -150.18033 -234.28807 0 1882 -234.29067 -234.29067 15.787934 24.564545 16.02826 6.7709978 -234.29067 0 Loop time of 0.127766 on 1 procs for 35 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288074158 -234.290674058 -234.290674058 Force two-norm initial, final = 0.410454 0.0722179 Force max component initial, final = 0.329726 0.0539332 Final line search alpha, max atom move = 2.21974e-06 1.19718e-07 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076092 | 0.076092 | 0.076092 | 0.0 | 59.56 Neigh | 0.032425 | 0.032425 | 0.032425 | 0.0 | 25.38 Comm | 0.0024586 | 0.0024586 | 0.0024586 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.04 Other | | 0.01673 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 1882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882 -234.30645 -234.30645 -34.499531 -71.697149 65.432121 -97.233563 -234.30645 0 1900 -234.30762 -234.30762 -7.3908394 -25.662231 10.315306 -6.8255932 -234.30762 0 1924 -234.30801 -234.30801 5.6258073 5.5969455 5.7712395 5.5092368 -234.30801 0 Loop time of 0.143563 on 1 procs for 42 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.306450263 -234.308005464 -234.308005464 Force two-norm initial, final = 0.310244 0.0284912 Force max component initial, final = 0.213436 0.0126626 Final line search alpha, max atom move = 1.20503e-05 1.52588e-07 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09228 | 0.09228 | 0.09228 | 0.0 | 64.28 Neigh | 0.027828 | 0.027828 | 0.027828 | 0.0 | 19.38 Comm | 0.0025945 | 0.0025945 | 0.0025945 | 0.0 | 1.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.05 Other | | 0.02076 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924 -234.31292 -234.31292 -11.053415 -81.324924 75.561703 -27.397024 -234.31292 0 1930 -234.31301 -234.31301 13.322517 -15.941807 33.069803 22.839555 -234.31301 0 Loop time of 0.0369871 on 1 procs for 6 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.312918479 -234.313009675 -234.313009675 Force two-norm initial, final = 0.251908 0.0967968 Force max component initial, final = 0.178497 0.0725603 Final line search alpha, max atom move = 1.05146e-06 7.62939e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033067 | 0.033067 | 0.033067 | 0.0 | 89.40 Neigh | 0.0016673 | 0.0016673 | 0.0016673 | 0.0 | 4.51 Comm | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001603 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930 -234.31138 -234.31138 19.217792 -13.663516 37.168012 34.14888 -234.31138 0 1931 -234.31138 -234.31138 19.217792 -13.663516 37.168012 34.14888 -234.31138 0 Loop time of 0.046787 on 1 procs for 1 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.311384638 -234.311384638 -234.311384638 Force two-norm initial, final = 0.116022 0.116022 Force max component initial, final = 0.0815742 0.0815742 Final line search alpha, max atom move = 4.67635e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04403 | 0.04403 | 0.04403 | 0.0 | 94.11 Neigh | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 1.36 Comm | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.00158 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931 -234.3063 -234.3063 37.509249 -76.90858 120.02795 69.40838 -234.3063 0 1935 -234.3064 -234.3064 2.4570318 7.3157688 4.8895882 -4.8342616 -234.3064 0 Loop time of 0.0455978 on 1 procs for 4 steps with 116 atoms 35.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.306297909 -234.306403289 -234.306403289 Force two-norm initial, final = 0.348602 0.0299955 Force max component initial, final = 0.26343 0.0160653 Final line search alpha, max atom move = 9.04735e-06 1.45349e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026311 | 0.026311 | 0.026311 | 0.0 | 57.70 Neigh | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 3.95 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.01694 | | | 37.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 1935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935 -234.29515 -234.29515 48.14474 -32.900512 95.475656 81.859075 -234.29515 0 1952 -234.29573 -234.29573 40.085653 34.535881 31.194773 54.526304 -234.29573 0 Loop time of 0.0823929 on 1 procs for 17 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.29514947 -234.2957279 -234.2957279 Force two-norm initial, final = 0.290665 0.157835 Force max component initial, final = 0.209561 0.119675 Final line search alpha, max atom move = 3.68361e-07 4.40836e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070197 | 0.070197 | 0.070197 | 0.0 | 85.20 Neigh | 0.0076954 | 0.0076954 | 0.0076954 | 0.0 | 9.34 Comm | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.00303 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 1952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952 -234.28203 -234.28203 101.82858 12.543719 119.43755 173.50447 -234.28203 0 1979 -234.28297 -234.28297 1.0154945 5.3229715 -6.5297805 4.2532926 -234.28297 0 Loop time of 0.0869901 on 1 procs for 27 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.282033677 -234.282965528 -234.282965528 Force two-norm initial, final = 0.467068 0.0245566 Force max component initial, final = 0.380834 0.0143334 Final line search alpha, max atom move = 1.06456e-05 1.52588e-07 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0303 | 0.0303 | 0.0303 | 0.0 | 34.83 Neigh | 0.036279 | 0.036279 | 0.036279 | 0.0 | 41.70 Comm | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.04 Other | | 0.01894 | | | 21.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 1979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979 -234.27001 -234.27001 68.817523 -2.3589606 71.339482 137.47205 -234.27001 0 1997 -234.27058 -234.27058 -6.8795767 -4.6148732 -7.9190319 -8.1048249 -234.27058 0 Loop time of 0.0476391 on 1 procs for 18 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270010247 -234.270584142 -234.270584142 Force two-norm initial, final = 0.344184 0.0298434 Force max component initial, final = 0.301814 0.0177918 Final line search alpha, max atom move = 1.16991e-05 2.08149e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03814 | 0.03814 | 0.03814 | 0.0 | 80.06 Neigh | 0.0057707 | 0.0057707 | 0.0057707 | 0.0 | 12.11 Comm | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.00253 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 16 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 : 1997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997 -234.25935 -234.25935 62.027182 0.87765377 56.917766 128.28613 -234.25935 0 2000 -234.2594 -234.2594 29.257375 29.838694 30.70038 27.23305 -234.2594 0 2014 -234.26032 -234.26032 -10.45406 -5.4292187 -16.563188 -9.3697746 -234.26032 0 Loop time of 0.0777328 on 1 procs for 17 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.259351375 -234.260315758 -234.260315758 Force two-norm initial, final = 0.315708 0.0465094 Force max component initial, final = 0.281696 0.0363751 Final line search alpha, max atom move = 6.08093e-06 2.21194e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066579 | 0.066579 | 0.066579 | 0.0 | 85.65 Neigh | 0.0075729 | 0.0075729 | 0.0075729 | 0.0 | 9.74 Comm | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 1.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.002265 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 20 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 : 2014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014 -234.25209 -234.25209 52.988712 11.7136 31.829302 115.42323 -234.25209 0 2084 -234.25354 -234.25354 3.7787727 4.6046013 1.2955447 5.436172 -234.25354 0 Loop time of 0.2146 on 1 procs for 70 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252089298 -234.253535014 -234.253535014 Force two-norm initial, final = 0.271239 0.0169206 Force max component initial, final = 0.253495 0.0119377 Final line search alpha, max atom move = 2.5564e-05 3.05176e-07 Iterations, force evaluations = 70 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13866 | 0.13866 | 0.13866 | 0.0 | 64.61 Neigh | 0.065058 | 0.065058 | 0.065058 | 0.0 | 30.32 Comm | 0.0040412 | 0.0040412 | 0.0040412 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Other | | 0.006751 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 78 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 : 2084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084 -234.24904 -234.24904 53.09665 25.642307 31.810994 101.83665 -234.24904 0 2100 -234.24938 -234.24938 -0.65054853 -0.46635281 -4.7526756 3.2673829 -234.24938 0 2115 -234.24942 -234.24942 1.0849587 0.85007771 -0.014534849 2.4193334 -234.24942 0 Loop time of 0.094583 on 1 procs for 31 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249043759 -234.249416207 -234.249416207 Force two-norm initial, final = 0.244466 0.00791102 Force max component initial, final = 0.223684 0.0053137 Final line search alpha, max atom move = 0.00012207 6.48645e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036033 | 0.036033 | 0.036033 | 0.0 | 38.10 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 26.53 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 18.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.05 Other | | 0.01559 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 2115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115 -234.24779 -234.24779 28.239325 13.641029 13.144153 57.932793 -234.24779 0 2118 -234.24779 -234.24779 8.8481527 8.8858989 8.0306372 9.6279221 -234.24779 0 Loop time of 0.0298748 on 1 procs for 3 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247791744 -234.247794399 -234.247794399 Force two-norm initial, final = 0.135331 0.0390082 Force max component initial, final = 0.127265 0.021149 Final line search alpha, max atom move = 4.32521e-06 9.14736e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026132 | 0.026132 | 0.026132 | 0.0 | 87.47 Neigh | 0.0019135 | 0.0019135 | 0.0019135 | 0.0 | 6.41 Comm | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.04 Other | | 0.001268 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118 -234.24858 -234.24858 9.3630713 6.5156676 4.0718685 17.501678 -234.24858 0 2119 -234.24858 -234.24858 9.3630713 6.5156676 4.0718685 17.501678 -234.24858 0 Loop time of 0.0296559 on 1 procs for 1 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248577856 -234.248577856 -234.248577856 Force two-norm initial, final = 0.0452148 0.0452148 Force max component initial, final = 0.0384489 0.0384489 Final line search alpha, max atom move = 3.96859e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027507 | 0.027507 | 0.027507 | 0.0 | 92.75 Neigh | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 2.21 Comm | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Other | | 0.001064 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 2119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119 -234.25166 -234.25166 -14.031816 -7.2446845 -16.754353 -18.096411 -234.25166 0 2128 -234.25171 -234.25171 2.6721165 3.3026714 -0.12477265 4.8384507 -234.25171 0 Loop time of 0.0543649 on 1 procs for 9 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251658674 -234.251713602 -234.251713602 Force two-norm initial, final = 0.0595156 0.0148514 Force max component initial, final = 0.0397555 0.0106294 Final line search alpha, max atom move = 2.81686e-05 2.99415e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048946 | 0.048946 | 0.048946 | 0.0 | 90.03 Neigh | 0.0030649 | 0.0030649 | 0.0030649 | 0.0 | 5.64 Comm | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.001603 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 2128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128 -234.25697 -234.25697 -36.617284 -11.172615 -36.925994 -61.753241 -234.25697 0 2142 -234.25721 -234.25721 2.8510004 4.189983 3.3013551 1.0616631 -234.25721 0 Loop time of 0.0681782 on 1 procs for 14 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256973051 -234.257207201 -234.257207201 Force two-norm initial, final = 0.164204 0.0150291 Force max component initial, final = 0.135659 0.00920331 Final line search alpha, max atom move = 3.05176e-05 2.80863e-07 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057584 | 0.057584 | 0.057584 | 0.0 | 84.46 Neigh | 0.0067046 | 0.0067046 | 0.0067046 | 0.0 | 9.83 Comm | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.002566 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 2142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142 -234.26463 -234.26463 -44.502065 -2.0960125 -48.386662 -83.02352 -234.26463 0 2168 -234.26519 -234.26519 9.2948359 10.797197 -1.0405785 18.127889 -234.26519 0 Loop time of 0.095284 on 1 procs for 26 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264629486 -234.265185113 -234.265185113 Force two-norm initial, final = 0.217146 0.0468559 Force max component initial, final = 0.182367 0.0398216 Final line search alpha, max atom move = 3.19273e-06 1.2714e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06402 | 0.06402 | 0.06402 | 0.0 | 67.19 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 11.68 Comm | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.04 Other | | 0.01838 | | | 19.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168 -234.2747 -234.2747 -41.442465 15.424877 -66.235254 -73.517017 -234.2747 0 2187 -234.27523 -234.27523 6.5712407 6.5776092 8.1126267 5.0234863 -234.27523 0 Loop time of 0.084511 on 1 procs for 19 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.274704793 -234.275229092 -234.275229092 Force two-norm initial, final = 0.22574 0.0275811 Force max component initial, final = 0.161464 0.0178179 Final line search alpha, max atom move = 1.27645e-05 2.27437e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072984 | 0.072984 | 0.072984 | 0.0 | 86.36 Neigh | 0.0072062 | 0.0072062 | 0.0072062 | 0.0 | 8.53 Comm | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.05 Other | | 0.002892 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 2187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187 -234.28578 -234.28578 -43.208317 21.304369 -66.94117 -83.98815 -234.28578 0 2200 -234.2862 -234.2862 -0.28596749 -2.996004 0.07250221 2.0655994 -234.2862 0 2201 -234.2862 -234.2862 -0.28596749 -2.996004 0.07250221 2.0655994 -234.2862 0 Loop time of 0.076874 on 1 procs for 14 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.285777805 -234.286200962 -234.286200962 Force two-norm initial, final = 0.245193 0.0183836 Force max component initial, final = 0.184439 0.00657717 Final line search alpha, max atom move = 3.05176e-05 2.00719e-07 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065546 | 0.065546 | 0.065546 | 0.0 | 85.26 Neigh | 0.007581 | 0.007581 | 0.007581 | 0.0 | 9.86 Comm | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 1.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.05 Other | | 0.002412 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3466 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 2201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201 -234.29569 -234.29569 -41.641438 23.978279 -78.342687 -70.559906 -234.29569 0 2213 -234.29623 -234.29623 -0.39279951 -2.96638 -1.0147567 2.8027383 -234.29623 0 Loop time of 0.0575881 on 1 procs for 12 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295689572 -234.29622668 -234.29622668 Force two-norm initial, final = 0.242165 0.0229563 Force max component initial, final = 0.172024 0.00665013 Final line search alpha, max atom move = 1.52588e-05 1.01473e-07 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020339 | 0.020339 | 0.020339 | 0.0 | 35.32 Neigh | 0.018812 | 0.018812 | 0.018812 | 0.0 | 32.67 Comm | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.06 Other | | 0.01737 | | | 30.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 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 : 2213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213 -234.30206 -234.30206 -22.653881 45.404407 -76.590145 -36.775905 -234.30206 0 2233 -234.30252 -234.30252 25.457183 35.072584 24.181768 17.117197 -234.30252 0 Loop time of 0.0827701 on 1 procs for 20 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30205614 -234.302523696 -234.302523696 Force two-norm initial, final = 0.213576 0.1016 Force max component initial, final = 0.168159 0.0769787 Final line search alpha, max atom move = 7.85371e-07 6.04569e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061372 | 0.061372 | 0.061372 | 0.0 | 74.15 Neigh | 0.017563 | 0.017563 | 0.017563 | 0.0 | 21.22 Comm | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.06 Other | | 0.002616 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 2233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233 -234.30106 -234.30106 31.48694 108.79817 -41.78313 27.44578 -234.30106 0 2248 -234.30127 -234.30127 34.044808 28.039636 36.760298 37.334491 -234.30127 0 Loop time of 0.0759461 on 1 procs for 15 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301063962 -234.30127071 -234.30127071 Force two-norm initial, final = 0.263109 0.130743 Force max component initial, final = 0.238847 0.0819628 Final line search alpha, max atom move = 4.65418e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055739 | 0.055739 | 0.055739 | 0.0 | 73.39 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 21.56 Comm | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.002724 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 2248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248 -234.28933 -234.28933 70.363096 118.35844 -15.643558 108.3744 -234.28933 0 2259 -234.28957 -234.28957 7.8389819 6.4390024 4.730472 12.347471 -234.28957 0 Loop time of 0.0558231 on 1 procs for 11 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289325524 -234.28956633 -234.28956633 Force two-norm initial, final = 0.355719 0.0339254 Force max component initial, final = 0.259832 0.0271061 Final line search alpha, max atom move = 8.64745e-06 2.34399e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033049 | 0.033049 | 0.033049 | 0.0 | 59.20 Neigh | 0.0037749 | 0.0037749 | 0.0037749 | 0.0 | 6.76 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 30.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.001981 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 2259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2259 -234.26556 -234.26556 70.446395 96.790072 -32.586371 147.13548 -234.26556 0 2285 -234.26669 -234.26669 3.6129414 6.0866486 3.4650401 1.2871357 -234.26669 0 Loop time of 0.105121 on 1 procs for 26 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265564253 -234.2666947 -234.2666947 Force two-norm initial, final = 0.399789 0.0250808 Force max component initial, final = 0.323053 0.0133639 Final line search alpha, max atom move = 1.14179e-05 1.52588e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062751 | 0.062751 | 0.062751 | 0.0 | 59.69 Neigh | 0.0086782 | 0.0086782 | 0.0086782 | 0.0 | 8.26 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 13.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.04 Other | | 0.0198 | | | 18.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 2285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285 -234.23121 -234.23121 86.034674 82.116182 -19.507027 195.49487 -234.23121 0 2300 -234.23357 -234.23357 46.294665 -2.5388046 54.529812 86.892987 -234.23357 0 2323 -234.23394 -234.23394 6.2126508 6.2983117 7.7632418 4.5763988 -234.23394 0 Loop time of 0.15124 on 1 procs for 38 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.231212529 -234.233937084 -234.233937084 Force two-norm initial, final = 0.48215 0.0267857 Force max component initial, final = 0.429301 0.017055 Final line search alpha, max atom move = 1.24945e-05 2.13093e-07 Iterations, force evaluations = 38 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10285 | 0.10285 | 0.10285 | 0.0 | 68.01 Neigh | 0.032753 | 0.032753 | 0.032753 | 0.0 | 21.66 Comm | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 1.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.04 Other | | 0.01269 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 42 Dangerous builds = 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 : 2323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2323 -234.19055 -234.19055 100.66548 59.923042 -1.7010148 243.7744 -234.19055 0 2358 -234.19361 -234.19361 8.3726942 21.279093 -4.7460308 8.5850207 -234.19361 0 Loop time of 0.149199 on 1 procs for 35 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.190548101 -234.193612446 -234.193612446 Force two-norm initial, final = 0.564438 0.0535918 Force max component initial, final = 0.535431 0.0467566 Final line search alpha, max atom move = 3.26345e-06 1.52588e-07 Iterations, force evaluations = 35 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11653 | 0.11653 | 0.11653 | 0.0 | 78.10 Neigh | 0.012961 | 0.012961 | 0.012961 | 0.0 | 8.69 Comm | 0.0023246 | 0.0023246 | 0.0023246 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.05 Other | | 0.01731 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358 -234.14511 -234.14511 109.16556 51.738851 -3.7582188 279.51604 -234.14511 0 2400 -234.14946 -234.14946 -1.1058954 50.721852 -58.644184 4.604646 -234.14946 0 2414 -234.14979 -234.14979 5.2500529 8.1626954 8.460952 -0.87348878 -234.14979 0 Loop time of 0.177556 on 1 procs for 56 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.145110063 -234.149786065 -234.149786065 Force two-norm initial, final = 0.638906 0.0280834 Force max component initial, final = 0.614086 0.0185963 Final line search alpha, max atom move = 8.20529e-06 1.52588e-07 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14715 | 0.14715 | 0.14715 | 0.0 | 82.88 Neigh | 0.021169 | 0.021169 | 0.021169 | 0.0 | 11.92 Comm | 0.0032778 | 0.0032778 | 0.0032778 | 0.0 | 1.85 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04 Other | | 0.005861 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 52 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 : 2414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2414 -234.10022 -234.10022 106.89441 19.070229 17.615784 283.99722 -234.10022 0 2443 -234.10462 -234.10462 5.7182962 10.25819 6.2704966 0.62620151 -234.10462 0 Loop time of 0.0883391 on 1 procs for 29 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.100216162 -234.104624971 -234.104624971 Force two-norm initial, final = 0.643236 0.0320696 Force max component initial, final = 0.624112 0.0225559 Final line search alpha, max atom move = 7.57181e-06 1.70789e-07 Iterations, force evaluations = 29 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062819 | 0.062819 | 0.062819 | 0.0 | 71.11 Neigh | 0.021353 | 0.021353 | 0.021353 | 0.0 | 24.17 Comm | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Other | | 0.002743 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 2443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2443 -234.05652 -234.05652 102.46415 5.3061781 19.011551 283.07471 -234.05652 0 2500 -234.06275 -234.06275 27.112312 39.419524 14.902638 27.014774 -234.06275 0 2502 -234.06275 -234.06275 -6.8868941 -7.4768298 -5.0276984 -8.1561541 -234.06275 0 Loop time of 0.171187 on 1 procs for 59 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.056517744 -234.062750172 -234.062750172 Force two-norm initial, final = 0.63951 0.0399598 Force max component initial, final = 0.622269 0.0179258 Final line search alpha, max atom move = 5.74479e-06 1.0298e-07 Iterations, force evaluations = 59 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10644 | 0.10644 | 0.10644 | 0.0 | 62.18 Neigh | 0.05546 | 0.05546 | 0.05546 | 0.0 | 32.40 Comm | 0.0031569 | 0.0031569 | 0.0031569 | 0.0 | 1.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Other | | 0.006026 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 50 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2502 -234.0197 -234.0197 78.23322 -21.420678 6.7507955 249.36954 -234.0197 0 2594 -234.02376 -234.02376 5.2245788 3.2168702 4.7691149 7.6877513 -234.02376 0 Loop time of 0.170221 on 1 procs for 92 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.019700957 -234.023764639 -234.023764639 Force two-norm initial, final = 0.561854 0.0242786 Force max component initial, final = 0.548362 0.0169012 Final line search alpha, max atom move = 1.53535e-05 2.59492e-07 Iterations, force evaluations = 92 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11573 | 0.11573 | 0.11573 | 0.0 | 67.99 Neigh | 0.04288 | 0.04288 | 0.04288 | 0.0 | 25.19 Comm | 0.0040786 | 0.0040786 | 0.0040786 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.06 Other | | 0.007442 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 2594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2594 -233.98509 -233.98509 77.677515 -14.343791 12.096591 235.27974 -233.98509 0 2600 -233.98646 -233.98646 -256.97594 -262.58106 -414.58635 -93.76041 -233.98646 0 2656 -233.98806 -233.98806 8.2431947 6.4593634 11.156516 7.113705 -233.98806 0 Loop time of 0.0996778 on 1 procs for 62 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.985085038 -233.988058143 -233.988058143 Force two-norm initial, final = 0.529893 0.0420566 Force max component initial, final = 0.517504 0.0245452 Final line search alpha, max atom move = 6.2166e-06 1.52588e-07 Iterations, force evaluations = 62 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062331 | 0.062331 | 0.062331 | 0.0 | 62.53 Neigh | 0.027405 | 0.027405 | 0.027405 | 0.0 | 27.49 Comm | 0.003799 | 0.003799 | 0.003799 | 0.0 | 3.81 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.08 Other | | 0.006051 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2656 -233.95363 -233.95363 66.814582 -13.426079 13.42971 200.44011 -233.95363 0 2682 -233.95563 -233.95563 0.58057324 -5.7822891 -2.8945335 10.418542 -233.95563 0 Loop time of 0.050581 on 1 procs for 26 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.953626391 -233.955633224 -233.955633224 Force two-norm initial, final = 0.455432 0.0316932 Force max component initial, final = 0.440971 0.0229182 Final line search alpha, max atom move = 7.64748e-06 1.75266e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031831 | 0.031831 | 0.031831 | 0.0 | 62.93 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 27.27 Comm | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.06 Other | | 0.003021 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 36 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 : 2682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2682 -233.92577 -233.92577 43.375588 -31.113073 -4.3542553 165.59409 -233.92577 0 2700 -233.92658 -233.92658 6.0725827 5.0777503 8.1232871 5.0167108 -233.92658 0 2753 -233.92743 -233.92743 2.7890287 3.2770144 4.4616294 0.62844218 -233.92743 0 Loop time of 0.102407 on 1 procs for 71 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.925774435 -233.927430051 -233.927430051 Force two-norm initial, final = 0.376231 0.0142786 Force max component initial, final = 0.364389 0.00981948 Final line search alpha, max atom move = 3.05176e-05 2.99667e-07 Iterations, force evaluations = 71 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065972 | 0.065972 | 0.065972 | 0.0 | 64.42 Neigh | 0.026061 | 0.026061 | 0.026061 | 0.0 | 25.45 Comm | 0.0037475 | 0.0037475 | 0.0037475 | 0.0 | 3.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.09 Other | | 0.006519 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 70 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 : 2753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2753 -233.90194 -233.90194 32.952548 -27.193606 2.1072719 123.94398 -233.90194 0 2800 -233.90288 -233.90288 -6.698152 14.634868 -28.613412 -6.1159118 -233.90288 0 2804 -233.9029 -233.9029 10.202685 11.868564 5.1810041 13.558487 -233.9029 0 Loop time of 0.162673 on 1 procs for 51 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.901936438 -233.902902532 -233.902902532 Force two-norm initial, final = 0.284154 0.0435072 Force max component initial, final = 0.272777 0.029836 Final line search alpha, max atom move = 4.05702e-06 1.21045e-07 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080814 | 0.080814 | 0.080814 | 0.0 | 49.68 Neigh | 0.062032 | 0.062032 | 0.062032 | 0.0 | 38.13 Comm | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 1.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Other | | 0.01724 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 33 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 : 2804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2804 -233.88248 -233.88248 31.471448 -17.644323 3.5826999 108.47597 -233.88248 0 2828 -233.88286 -233.88286 1.539904 1.0892016 -2.5516346 6.082145 -233.88286 0 Loop time of 0.074007 on 1 procs for 24 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.882483813 -233.882860098 -233.882860098 Force two-norm initial, final = 0.246083 0.0167512 Force max component initial, final = 0.238759 0.0133855 Final line search alpha, max atom move = 2.49096e-05 3.33429e-07 Iterations, force evaluations = 24 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041454 | 0.041454 | 0.041454 | 0.0 | 56.01 Neigh | 0.0084462 | 0.0084462 | 0.0084462 | 0.0 | 11.41 Comm | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.02268 | | | 30.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 2828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2828 -233.8682 -233.8682 16.222645 -21.478066 -3.250014 73.396016 -233.8682 0 2840 -233.86831 -233.86831 5.6154318 5.225467 5.8767602 5.7440681 -233.86831 0 Loop time of 0.0527608 on 1 procs for 12 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.868203651 -233.868314803 -233.868314803 Force two-norm initial, final = 0.170349 0.024406 Force max component initial, final = 0.161563 0.0129371 Final line search alpha, max atom move = 1.52061e-05 1.96723e-07 Iterations, force evaluations = 12 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032634 | 0.032634 | 0.032634 | 0.0 | 61.85 Neigh | 0.0032392 | 0.0032392 | 0.0032392 | 0.0 | 6.14 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.03 Other | | 0.01605 | | | 30.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 2840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2840 -233.86029 -233.86029 13.717664 -6.8402248 5.3050123 42.688204 -233.86029 0 2843 -233.8603 -233.8603 8.1225888 3.8313322 7.9289812 12.607453 -233.8603 0 Loop time of 0.0483971 on 1 procs for 3 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.860294525 -233.860297244 -233.860297244 Force two-norm initial, final = 0.0971261 0.0371223 Force max component initial, final = 0.0939721 0.0277516 Final line search alpha, max atom move = 7.32378e-06 2.03246e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030581 | 0.030581 | 0.030581 | 0.0 | 63.19 Neigh | 0.015112 | 0.015112 | 0.015112 | 0.0 | 31.23 Comm | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.001893 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2843 -233.85944 -233.85944 9.0405955 3.6947948 6.7773012 16.64969 -233.85944 0 2844 -233.85944 -233.85944 9.0405955 3.6947948 6.7773012 16.64969 -233.85944 0 Loop time of 0.032073 on 1 procs for 1 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.859440588 -233.859440588 -233.859440588 Force two-norm initial, final = 0.0436357 0.0436357 Force max component initial, final = 0.0366524 0.0366524 Final line search alpha, max atom move = 4.1631e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029348 | 0.029348 | 0.029348 | 0.0 | 91.50 Neigh | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 3.04 Comm | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.001276 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 2844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2844 -233.8658 -233.8658 2.5606644 15.48995 4.9538563 -12.761813 -233.8658 0 2872 -233.86596 -233.86596 11.337484 0.35659901 22.915356 10.740498 -233.86596 0 Loop time of 0.088217 on 1 procs for 28 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.865804903 -233.865955979 -233.865955979 Force two-norm initial, final = 0.0467676 0.0562611 Force max component initial, final = 0.0340994 0.0504472 Final line search alpha, max atom move = 2.50415e-06 1.26327e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060397 | 0.060397 | 0.060397 | 0.0 | 68.46 Neigh | 0.023034 | 0.023034 | 0.023034 | 0.0 | 26.11 Comm | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.06 Other | | 0.003034 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 2872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2872 -233.87875 -233.87875 -2.0459576 21.903096 20.83755 -48.878519 -233.87875 0 2881 -233.87888 -233.87888 0.6628696 -4.4798732 -0.66769398 7.136176 -233.87888 0 Loop time of 0.0411189 on 1 procs for 9 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.878745304 -233.878879277 -233.878879277 Force two-norm initial, final = 0.129795 0.0207892 Force max component initial, final = 0.107599 0.0157114 Final line search alpha, max atom move = 1.94239e-05 3.05176e-07 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034871 | 0.034871 | 0.034871 | 0.0 | 84.81 Neigh | 0.0037489 | 0.0037489 | 0.0037489 | 0.0 | 9.12 Comm | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.001664 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 2881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2881 -233.89714 -233.89714 -18.965387 23.80732 -2.0830308 -78.62045 -233.89714 0 2900 -233.89746 -233.89746 11.657441 4.2749417 11.224794 19.472589 -233.89746 0 2962 -233.89746 -233.89746 11.325205 3.9839414 10.900062 19.091611 -233.89746 0 Loop time of 0.237328 on 1 procs for 81 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.89713892 -233.897461785 -233.897461785 Force two-norm initial, final = 0.1856 0.0518233 Force max component initial, final = 0.173068 0.0420314 Final line search alpha, max atom move = 0.0297397 0.00125 Iterations, force evaluations = 81 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1568 | 0.1568 | 0.1568 | 0.0 | 66.07 Neigh | 0.055216 | 0.055216 | 0.055216 | 0.0 | 23.27 Comm | 0.0089569 | 0.0089569 | 0.0089569 | 0.0 | 3.77 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.09 Other | | 0.0161 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 152 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 : 2962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2962 -233.91997 -233.91997 -15.460709 33.246334 10.511386 -90.139845 -233.91997 0 2977 -233.92077 -233.92077 5.3883715 6.3990045 0.57800606 9.1881041 -233.92077 0 Loop time of 0.030761 on 1 procs for 15 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.919966964 -233.920765035 -233.920765035 Force two-norm initial, final = 0.219745 0.0316472 Force max component initial, final = 0.198406 0.0202268 Final line search alpha, max atom move = 8.14832e-06 1.64814e-07 Iterations, force evaluations = 15 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022438 | 0.022438 | 0.022438 | 0.0 | 72.94 Neigh | 0.0052829 | 0.0052829 | 0.0052829 | 0.0 | 17.17 Comm | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002009 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 2977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2977 -233.94656 -233.94656 -31.077216 30.929063 0.50909446 -124.66981 -233.94656 0 3000 -233.94768 -233.94768 33.41167 14.413243 50.934719 34.887046 -233.94768 0 3033 -233.94806 -233.94806 -0.29749582 -4.6903603 0.86080135 2.9370715 -233.94806 0 Loop time of 0.097671 on 1 procs for 56 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.946559755 -233.948058862 -233.948058862 Force two-norm initial, final = 0.292145 0.0144041 Force max component initial, final = 0.274386 0.0103198 Final line search alpha, max atom move = 5.9144e-05 6.10352e-07 Iterations, force evaluations = 56 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066898 | 0.066898 | 0.066898 | 0.0 | 68.49 Neigh | 0.020538 | 0.020538 | 0.020538 | 0.0 | 21.03 Comm | 0.0034173 | 0.0034173 | 0.0034173 | 0.0 | 3.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.09 Other | | 0.006716 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 3033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3033 -233.97726 -233.97726 -50.44587 13.108927 -1.2305986 -163.21594 -233.97726 0 3044 -233.97819 -233.97819 32.152056 25.037878 28.258357 43.159933 -233.97819 0 Loop time of 0.0274749 on 1 procs for 11 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.977259092 -233.978191636 -233.978191636 Force two-norm initial, final = 0.367463 0.128524 Force max component initial, final = 0.35917 0.0949966 Final line search alpha, max atom move = 6.662e-07 6.32867e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020406 | 0.020406 | 0.020406 | 0.0 | 74.27 Neigh | 0.0044446 | 0.0044446 | 0.0044446 | 0.0 | 16.18 Comm | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.001749 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 3044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3044 -234.009 -234.009 -28.859202 37.58966 22.695492 -146.86276 -234.009 0 3075 -234.01225 -234.01225 16.326057 6.6127517 14.009719 28.355699 -234.01225 0 Loop time of 0.058938 on 1 procs for 31 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.009000916 -234.012248774 -234.012248774 Force two-norm initial, final = 0.351964 0.073107 Force max component initial, final = 0.323107 0.0623971 Final line search alpha, max atom move = 1.22272e-06 7.62939e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037645 | 0.037645 | 0.037645 | 0.0 | 63.87 Neigh | 0.015565 | 0.015565 | 0.015565 | 0.0 | 26.41 Comm | 0.0021966 | 0.0021966 | 0.0021966 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.003488 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 42 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 : 3075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3075 -234.04651 -234.04651 -58.736468 15.768365 3.4043767 -195.38215 -234.04651 0 3100 -234.04905 -234.04905 -0.59622589 55.838437 -107.99173 50.364615 -234.04905 0 3116 -234.04979 -234.04979 6.8682899 5.2597605 6.0757917 9.2693176 -234.04979 0 Loop time of 0.0754471 on 1 procs for 41 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.046507778 -234.049792024 -234.049792024 Force two-norm initial, final = 0.442268 0.0331931 Force max component initial, final = 0.429757 0.0203934 Final line search alpha, max atom move = 6.12061e-06 1.2482e-07 Iterations, force evaluations = 41 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05497 | 0.05497 | 0.05497 | 0.0 | 72.86 Neigh | 0.01419 | 0.01419 | 0.01419 | 0.0 | 18.81 Comm | 0.002291 | 0.002291 | 0.002291 | 0.0 | 3.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.04 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.003907 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 41 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 : 3116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3116 -234.08627 -234.08627 -78.964039 6.0785737 -7.02147 -235.94922 -234.08627 0 3128 -234.08899 -234.08899 22.892048 4.4640558 29.478419 34.733669 -234.08899 0 Loop time of 0.0645909 on 1 procs for 12 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.086266162 -234.088989395 -234.088989395 Force two-norm initial, final = 0.533001 0.111204 Force max component initial, final = 0.518852 0.0764049 Final line search alpha, max atom move = 5.78195e-07 4.4177e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039443 | 0.039443 | 0.039443 | 0.0 | 61.07 Neigh | 0.006037 | 0.006037 | 0.006037 | 0.0 | 9.35 Comm | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.01792 | | | 27.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 3128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3128 -234.12472 -234.12472 -67.470456 -8.8927342 17.358825 -210.87746 -234.12472 0 3200 -234.13678 -234.13678 2.6028962 68.531354 -56.724857 -3.9978086 -234.13678 0 3222 -234.13709 -234.13709 3.799636 5.4397614 2.9878766 2.9712701 -234.13709 0 Loop time of 0.214155 on 1 procs for 94 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 = -234.124720515 -234.13709324 -234.13709324 Force two-norm initial, final = 0.488584 0.0195184 Force max component initial, final = 0.463575 0.011951 Final line search alpha, max atom move = 2.55357e-05 3.05176e-07 Iterations, force evaluations = 94 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10174 | 0.10174 | 0.10174 | 0.0 | 47.51 Neigh | 0.082567 | 0.082567 | 0.082567 | 0.0 | 38.55 Comm | 0.005208 | 0.005208 | 0.005208 | 0.0 | 2.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.05 Other | | 0.02451 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 3222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3222 -234.1774 -234.1774 -96.786152 -25.64077 -3.3972898 -261.3204 -234.1774 0 3275 -234.18254 -234.18254 9.7315688 12.755922 -3.200655 19.639439 -234.18254 0 Loop time of 0.0769691 on 1 procs for 53 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.177398186 -234.182537823 -234.182537823 Force two-norm initial, final = 0.591485 0.053523 Force max component initial, final = 0.574255 0.0431729 Final line search alpha, max atom move = 3.33077e-06 1.43799e-07 Iterations, force evaluations = 53 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054066 | 0.054066 | 0.054066 | 0.0 | 70.24 Neigh | 0.014861 | 0.014861 | 0.014861 | 0.0 | 19.31 Comm | 0.0026085 | 0.0026085 | 0.0026085 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.005366 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 3275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3275 -234.22136 -234.22136 -90.152231 -39.754095 0.010535832 -230.71313 -234.22136 0 3300 -234.22439 -234.22439 26.900886 14.909165 48.601888 17.191606 -234.22439 0 3350 -234.22607 -234.22607 17.70837 23.52669 14.140468 15.457951 -234.22607 0 Loop time of 0.111822 on 1 procs for 75 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 = -234.221361833 -234.226067705 -234.226067705 Force two-norm initial, final = 0.527302 0.0732905 Force max component initial, final = 0.506819 0.0516579 Final line search alpha, max atom move = 1.15862e-06 5.98518e-08 Iterations, force evaluations = 75 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070632 | 0.070632 | 0.070632 | 0.0 | 63.16 Neigh | 0.029638 | 0.029638 | 0.029638 | 0.0 | 26.50 Comm | 0.0042439 | 0.0042439 | 0.0042439 | 0.0 | 3.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.07 Other | | 0.00721 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 Neighbor list builds = 79 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3350 -234.26026 -234.26026 -74.62578 -50.947188 30.536418 -203.46657 -234.26026 0 3382 -234.26307 -234.26307 5.9368493 6.2602187 8.8825891 2.6677401 -234.26307 0 Loop time of 0.0479579 on 1 procs for 32 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260256385 -234.263068491 -234.263068491 Force two-norm initial, final = 0.47953 0.0305069 Force max component initial, final = 0.446822 0.0194978 Final line search alpha, max atom move = 7.15434e-06 1.39494e-07 Iterations, force evaluations = 32 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034974 | 0.034974 | 0.034974 | 0.0 | 72.93 Neigh | 0.0078723 | 0.0078723 | 0.0078723 | 0.0 | 16.42 Comm | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003378 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 3382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3382 -234.28848 -234.28848 -68.774722 -84.440639 40.606364 -162.48989 -234.28848 0 3400 -234.29031 -234.29031 -12.655426 -5.3257158 -21.897363 -10.7432 -234.29031 0 3433 -234.29174 -234.29174 4.4491102 5.9282429 -0.43051305 7.8496008 -234.29174 0 Loop time of 0.084213 on 1 procs for 51 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288477415 -234.291744091 -234.291744091 Force two-norm initial, final = 0.421091 0.0249969 Force max component initial, final = 0.356757 0.0172379 Final line search alpha, max atom move = 1.80436e-05 3.11034e-07 Iterations, force evaluations = 51 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053418 | 0.053418 | 0.053418 | 0.0 | 63.43 Neigh | 0.022119 | 0.022119 | 0.022119 | 0.0 | 26.27 Comm | 0.0031643 | 0.0031643 | 0.0031643 | 0.0 | 3.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Other | | 0.005428 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 3433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3433 -234.30723 -234.30723 -44.191086 -90.996976 51.608647 -93.184928 -234.30723 0 3469 -234.30779 -234.30779 6.1066604 5.6586603 9.0480283 3.6132925 -234.30779 0 Loop time of 0.0529051 on 1 procs for 36 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.307229594 -234.307786971 -234.307786971 Force two-norm initial, final = 0.310984 0.0343286 Force max component initial, final = 0.204553 0.0198527 Final line search alpha, max atom move = 7.19717e-06 1.42883e-07 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037292 | 0.037292 | 0.037292 | 0.0 | 70.49 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 19.33 Comm | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003526 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 3469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3469 -234.31193 -234.31193 -8.8994826 -81.626921 80.284518 -25.356044 -234.31193 0 3471 -234.312 -234.312 40.659718 32.606792 44.591766 44.780597 -234.312 0 Loop time of 0.01296 on 1 procs for 2 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.311926126 -234.312003408 -234.312003408 Force two-norm initial, final = 0.258228 0.157436 Force max component initial, final = 0.179161 0.0982872 Final line search alpha, max atom move = 4.62451e-07 4.5453e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011689 | 0.011689 | 0.011689 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.11 Other | | 0.0009441 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 3471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3471 -234.30697 -234.30697 58.125263 39.478414 56.032243 78.865133 -234.30697 0 3492 -234.30697 -234.30697 54.588402 36.168453 52.552342 75.044409 -234.30697 0 Loop time of 0.0535719 on 1 procs for 21 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 = -234.306970935 -234.306971337 -234.306971337 Force two-norm initial, final = 0.230682 0.217615 Force max component initial, final = 0.17308 0.164695 Final line search alpha, max atom move = 0.0151795 0.0025 Iterations, force evaluations = 21 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033821 | 0.033821 | 0.033821 | 0.0 | 63.13 Neigh | 0.014307 | 0.014307 | 0.014307 | 0.0 | 26.71 Comm | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003355 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 3492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3492 -234.29999 -234.29999 74.83349 -28.443315 135.25986 117.68393 -234.29999 0 3500 -234.30039 -234.30039 -14.250247 2.8601146 -22.627215 -22.98364 -234.30039 0 3509 -234.30046 -234.30046 2.2110081 5.955188 3.3381376 -2.6603013 -234.30046 0 Loop time of 0.039094 on 1 procs for 17 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.299985121 -234.300459932 -234.300459932 Force two-norm initial, final = 0.400465 0.0201746 Force max component initial, final = 0.296848 0.0130768 Final line search alpha, max atom move = 2.55973e-05 3.34729e-07 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02778 | 0.02778 | 0.02778 | 0.0 | 71.06 Neigh | 0.0070617 | 0.0070617 | 0.0070617 | 0.0 | 18.06 Comm | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 3.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002872 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 3509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3509 -234.28785 -234.28785 48.421044 -34.605929 90.946129 88.92293 -234.28785 0 3521 -234.2883 -234.2883 7.6874803 8.0932947 8.8090016 6.1601446 -234.2883 0 Loop time of 0.0297899 on 1 procs for 12 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287845777 -234.288302274 -234.288302274 Force two-norm initial, final = 0.29409 0.0357458 Force max component initial, final = 0.199627 0.0193335 Final line search alpha, max atom move = 9.32476e-06 1.8028e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019183 | 0.019183 | 0.019183 | 0.0 | 64.39 Neigh | 0.0076962 | 0.0076962 | 0.0076962 | 0.0 | 25.83 Comm | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.0018 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 18 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 : 3521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3521 -234.27374 -234.27374 69.225354 -14.293774 93.713638 128.2562 -234.27374 0 3540 -234.27451 -234.27451 4.7291501 9.4740354 2.9379021 1.7755128 -234.27451 0 Loop time of 0.0390379 on 1 procs for 19 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273738432 -234.274511755 -234.274511755 Force two-norm initial, final = 0.354079 0.0289485 Force max component initial, final = 0.281549 0.0208062 Final line search alpha, max atom move = 1.46676e-05 3.05176e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027755 | 0.027755 | 0.027755 | 0.0 | 71.10 Neigh | 0.0070889 | 0.0070889 | 0.0070889 | 0.0 | 18.16 Comm | 0.001318 | 0.001318 | 0.001318 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002841 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3540 -234.2604 -234.2604 73.158017 0.91340134 79.586166 138.97448 -234.2604 0 3569 -234.26181 -234.26181 3.1679232 8.4425468 -5.2885493 6.349772 -234.26181 0 Loop time of 0.051903 on 1 procs for 29 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 = -234.260398685 -234.261812617 -234.261812617 Force two-norm initial, final = 0.359974 0.0295282 Force max component initial, final = 0.305124 0.0185421 Final line search alpha, max atom move = 1.03929e-05 1.92706e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034106 | 0.034106 | 0.034106 | 0.0 | 65.71 Neigh | 0.012471 | 0.012471 | 0.012471 | 0.0 | 24.03 Comm | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003392 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 29 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 : 3569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3569 -234.25071 -234.25071 71.057285 14.262797 56.685419 142.22364 -234.25071 0 3594 -234.25157 -234.25157 35.46434 36.171302 27.865512 42.356207 -234.25157 0 Loop time of 0.0418661 on 1 procs for 25 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25070551 -234.25156739 -234.25156739 Force two-norm initial, final = 0.342241 0.137615 Force max component initial, final = 0.31231 0.092997 Final line search alpha, max atom move = 4.10196e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02791 | 0.02791 | 0.02791 | 0.0 | 66.67 Neigh | 0.0099227 | 0.0099227 | 0.0099227 | 0.0 | 23.70 Comm | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002484 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 30 Dangerous builds = 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 : 3594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3594 -234.24377 -234.24377 97.467025 53.517613 73.879594 165.00387 -234.24377 0 3600 -234.24413 -234.24413 -138.60983 -148.47576 -212.03037 -55.323354 -234.24413 0 3615 -234.24436 -234.24436 6.9668042 7.3775557 7.1370579 6.385799 -234.24436 0 Loop time of 0.0391452 on 1 procs for 21 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24377399 -234.244363119 -234.244363119 Force two-norm initial, final = 0.416714 0.0302143 Force max component initial, final = 0.362367 0.016206 Final line search alpha, max atom move = 1.17539e-05 1.90484e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026847 | 0.026847 | 0.026847 | 0.0 | 68.58 Neigh | 0.0082989 | 0.0082989 | 0.0082989 | 0.0 | 21.20 Comm | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 3.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002528 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 3615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3615 -234.23972 -234.23972 55.649208 27.98066 36.666302 102.30066 -234.23972 0 3659 -234.24081 -234.24081 0.84540503 2.9204258 -2.8355255 2.4513148 -234.24081 0 Loop time of 0.0777612 on 1 procs for 44 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239719811 -234.240808664 -234.240808664 Force two-norm initial, final = 0.250643 0.0146732 Force max component initial, final = 0.224712 0.00641574 Final line search alpha, max atom move = 3.05176e-05 1.95793e-07 Iterations, force evaluations = 44 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045278 | 0.045278 | 0.045278 | 0.0 | 58.23 Neigh | 0.014131 | 0.014131 | 0.014131 | 0.0 | 18.17 Comm | 0.014499 | 0.014499 | 0.014499 | 0.0 | 18.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.06 Other | | 0.003803 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 3659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3659 -234.23937 -234.23937 26.708781 15.202426 9.481664 55.442253 -234.23937 0 3668 -234.23946 -234.23946 12.198241 -6.4761236 16.680491 26.390355 -234.23946 0 Loop time of 0.060744 on 1 procs for 9 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239367132 -234.239461954 -234.239461954 Force two-norm initial, final = 0.130242 0.0709615 Force max component initial, final = 0.1218 0.0579753 Final line search alpha, max atom move = 1.2828e-06 7.43705e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053306 | 0.053306 | 0.053306 | 0.0 | 87.75 Neigh | 0.0046918 | 0.0046918 | 0.0046918 | 0.0 | 7.72 Comm | 0.000911 | 0.000911 | 0.000911 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.001811 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 3668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3668 -234.24031 -234.24031 11.711441 -9.2663586 12.392302 32.008381 -234.24031 0 3669 -234.24031 -234.24031 11.711441 -9.2663586 12.392302 32.008381 -234.24031 0 Loop time of 0.0313339 on 1 procs for 1 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240306954 -234.240306954 -234.240306954 Force two-norm initial, final = 0.0798738 0.0798738 Force max component initial, final = 0.0703213 0.0703213 Final line search alpha, max atom move = 1.08493e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028661 | 0.028661 | 0.028661 | 0.0 | 91.47 Neigh | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 3.00 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001268 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 3669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3669 -234.24323 -234.24323 -11.936516 -22.955743 -7.9961404 -4.8576653 -234.24323 0 3671 -234.24324 -234.24324 11.226271 4.3040253 14.309324 15.065465 -234.24324 0 Loop time of 0.026468 on 1 procs for 2 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243232592 -234.243238162 -234.243238162 Force two-norm initial, final = 0.06738 0.0611979 Force max component initial, final = 0.050433 0.0330968 Final line search alpha, max atom move = 2.54075e-06 8.40907e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024402 | 0.024402 | 0.024402 | 0.0 | 92.20 Neigh | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 2.45 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001017 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 3671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3671 -234.2481 -234.2481 -27.247041 -9.5944078 -21.002703 -51.144012 -234.2481 0 3678 -234.24899 -234.24899 14.694057 3.8090203 37.039112 3.2340392 -234.24899 0 Loop time of 0.0466769 on 1 procs for 7 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248101623 -234.248987784 -234.248987784 Force two-norm initial, final = 0.145655 0.0839043 Force max component initial, final = 0.112356 0.081366 Final line search alpha, max atom move = 9.30629e-07 7.57215e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041716 | 0.041716 | 0.041716 | 0.0 | 89.37 Neigh | 0.0028229 | 0.0028229 | 0.0028229 | 0.0 | 6.05 Comm | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.04 Other | | 0.001464 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3678 -234.25652 -234.25652 -32.21002 -1.7051964 -13.09433 -81.830534 -234.25652 0 3690 -234.25712 -234.25712 10.086398 -0.24445177 22.396286 8.1073606 -234.25712 0 Loop time of 0.0575471 on 1 procs for 12 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25651785 -234.257123868 -234.257123868 Force two-norm initial, final = 0.191106 0.0569694 Force max component initial, final = 0.17975 0.0491904 Final line search alpha, max atom move = 2.36161e-06 1.16168e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034458 | 0.034458 | 0.034458 | 0.0 | 59.88 Neigh | 0.020401 | 0.020401 | 0.020401 | 0.0 | 35.45 Comm | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.001694 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 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 : 3690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3690 -234.26669 -234.26669 -39.687045 4.7266735 -39.736647 -84.05116 -234.26669 0 3700 -234.26757 -234.26757 0.83294499 -11.158227 18.339846 -4.6827834 -234.26757 0 3703 -234.26757 -234.26757 10.066813 10.712143 5.8908664 13.59743 -234.26757 0 Loop time of 0.0482411 on 1 procs for 13 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266693602 -234.267571552 -234.267571552 Force two-norm initial, final = 0.214679 0.0475287 Force max component initial, final = 0.184608 0.029867 Final line search alpha, max atom move = 3.70805e-06 1.10748e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025102 | 0.025102 | 0.025102 | 0.0 | 52.03 Neigh | 0.020599 | 0.020599 | 0.020599 | 0.0 | 42.70 Comm | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 1.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.001659 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 3703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3703 -234.27847 -234.27847 -38.888151 25.609641 -65.459136 -76.814958 -234.27847 0 3714 -234.27933 -234.27933 5.7488716 2.5814107 3.6852529 10.979951 -234.27933 0 Loop time of 0.0621631 on 1 procs for 11 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.278474751 -234.279325323 -234.279325323 Force two-norm initial, final = 0.235824 0.0383641 Force max component initial, final = 0.168693 0.0241144 Final line search alpha, max atom move = 4.88994e-06 1.17918e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05441 | 0.05441 | 0.05441 | 0.0 | 87.53 Neigh | 0.004715 | 0.004715 | 0.004715 | 0.0 | 7.58 Comm | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.04 Other | | 0.002067 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 3714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3714 -234.2898 -234.2898 -35.090988 30.976732 -71.913612 -64.336083 -234.2898 0 3726 -234.29047 -234.29047 4.5838517 2.5955908 3.7592529 7.3967113 -234.29047 0 Loop time of 0.057785 on 1 procs for 12 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289803343 -234.290465944 -234.290465944 Force two-norm initial, final = 0.22653 0.0337824 Force max component initial, final = 0.157911 0.0162425 Final line search alpha, max atom move = 9.39434e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050388 | 0.050388 | 0.050388 | 0.0 | 87.20 Neigh | 0.0045979 | 0.0045979 | 0.0045979 | 0.0 | 7.96 Comm | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.001873 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 3726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3726 -234.29752 -234.29752 -17.678932 52.490559 -69.797835 -35.729519 -234.29752 0 3755 -234.29809 -234.29809 6.8274876 5.1273121 9.8461204 5.5090302 -234.29809 0 Loop time of 0.0965629 on 1 procs for 29 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297516926 -234.298090115 -234.298090115 Force two-norm initial, final = 0.208586 0.0300258 Force max component initial, final = 0.15325 0.021623 Final line search alpha, max atom move = 1.10357e-05 2.38626e-07 Iterations, force evaluations = 29 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05893 | 0.05893 | 0.05893 | 0.0 | 61.03 Neigh | 0.020578 | 0.020578 | 0.020578 | 0.0 | 21.31 Comm | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.0155 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 22 Dangerous builds = 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 : 3755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3755 -234.29787 -234.29787 11.758544 79.073319 -55.288267 11.49058 -234.29787 0 3764 -234.29797 -234.29797 15.684402 22.576561 18.130815 6.3458306 -234.29797 0 Loop time of 0.0378721 on 1 procs for 9 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297867545 -234.297974484 -234.297974484 Force two-norm initial, final = 0.213791 0.0658833 Force max component initial, final = 0.173604 0.0495525 Final line search alpha, max atom move = 2.42654e-06 1.20241e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033066 | 0.033066 | 0.033066 | 0.0 | 87.31 Neigh | 0.0025909 | 0.0025909 | 0.0025909 | 0.0 | 6.84 Comm | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.001528 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3764 -234.2874 -234.2874 49.698575 109.79763 -32.644319 71.942415 -234.2874 0 3776 -234.28757 -234.28757 2.6845641 3.0315557 -1.0008473 6.0229838 -234.28757 0 Loop time of 0.0669968 on 1 procs for 12 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287400612 -234.28756756 -234.28756756 Force two-norm initial, final = 0.298238 0.0176203 Force max component initial, final = 0.241057 0.0132234 Final line search alpha, max atom move = 3.05176e-05 4.03547e-07 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060472 | 0.060472 | 0.060472 | 0.0 | 90.26 Neigh | 0.003089 | 0.003089 | 0.003089 | 0.0 | 4.61 Comm | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.06 Other | | 0.002444 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 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 : 3776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3776 -234.26491 -234.26491 62.642822 90.267672 -37.471726 135.13252 -234.26491 0 3794 -234.26586 -234.26586 13.319332 16.793827 10.429736 12.734434 -234.26586 0 Loop time of 0.0883131 on 1 procs for 18 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264911452 -234.265861487 -234.265861487 Force two-norm initial, final = 0.3723 0.0534146 Force max component initial, final = 0.296711 0.036873 Final line search alpha, max atom move = 4.1382e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065349 | 0.065349 | 0.065349 | 0.0 | 74.00 Neigh | 0.0065775 | 0.0065775 | 0.0065775 | 0.0 | 7.45 Comm | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Other | | 0.01503 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 3794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3794 -234.23152 -234.23152 93.40483 90.513165 -12.152084 201.85341 -234.23152 0 3800 -234.23271 -234.23271 -299.19729 -481.41458 -338.88979 -77.287492 -234.23271 0 3830 -234.23408 -234.23408 -0.342171 -1.3772647 -2.0162228 2.3669745 -234.23408 0 Loop time of 0.0671468 on 1 procs for 36 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.231523147 -234.234077525 -234.234077525 Force two-norm initial, final = 0.498552 0.0163375 Force max component initial, final = 0.443264 0.00519706 Final line search alpha, max atom move = 3.05176e-05 1.58602e-07 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044631 | 0.044631 | 0.044631 | 0.0 | 66.47 Neigh | 0.015412 | 0.015412 | 0.015412 | 0.0 | 22.95 Comm | 0.0024576 | 0.0024576 | 0.0024576 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.08 Other | | 0.004577 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 36 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 : 3830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3830 -234.19165 -234.19165 92.357786 50.857528 -11.009776 237.22561 -234.19165 0 3862 -234.19455 -234.19455 3.4906819 3.3653617 5.2925398 1.8141441 -234.19455 0 Loop time of 0.05724 on 1 procs for 32 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.191648571 -234.194551438 -234.194551438 Force two-norm initial, final = 0.547821 0.0225549 Force max component initial, final = 0.521063 0.0116297 Final line search alpha, max atom move = 1.52588e-05 1.77455e-07 Iterations, force evaluations = 32 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037835 | 0.037835 | 0.037835 | 0.0 | 66.10 Neigh | 0.013406 | 0.013406 | 0.013406 | 0.0 | 23.42 Comm | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003867 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3862 -234.14666 -234.14666 102.76263 32.723631 6.4602015 269.10405 -234.14666 0 3900 -234.15131 -234.15131 -19.429288 -49.1956 19.561523 -28.653787 -234.15131 0 3920 -234.15165 -234.15165 5.845121 6.0002519 3.1655253 8.3695859 -234.15165 0 Loop time of 0.08479 on 1 procs for 58 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 = -234.146661956 -234.151648689 -234.151648689 Force two-norm initial, final = 0.610407 0.0274934 Force max component initial, final = 0.591223 0.0183835 Final line search alpha, max atom move = 1.26059e-05 2.31741e-07 Iterations, force evaluations = 58 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055536 | 0.055536 | 0.055536 | 0.0 | 65.50 Neigh | 0.02078 | 0.02078 | 0.02078 | 0.0 | 24.51 Comm | 0.0030553 | 0.0030553 | 0.0030553 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.07 Other | | 0.005339 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 3920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3920 -234.10292 -234.10292 105.53921 15.78447 12.439606 288.39356 -234.10292 0 3938 -234.1067 -234.1067 11.178513 8.6618423 6.3793902 18.494306 -234.1067 0 Loop time of 0.0352671 on 1 procs for 18 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.102917774 -234.106702357 -234.106702357 Force two-norm initial, final = 0.651299 0.0540314 Force max component initial, final = 0.633776 0.040631 Final line search alpha, max atom move = 2.86675e-06 1.16479e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024674 | 0.024674 | 0.024674 | 0.0 | 69.96 Neigh | 0.0070496 | 0.0070496 | 0.0070496 | 0.0 | 19.99 Comm | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002275 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 20 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 : 3938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3938 -234.0579 -234.0579 107.66313 2.1558758 19.340823 301.4927 -234.0579 0 4000 -234.06503 -234.06503 5.5915185 5.5997928 -7.7489971 18.92376 -234.06503 0 4001 -234.06503 -234.06503 5.5915185 5.5997928 -7.7489971 18.92376 -234.06503 0 Loop time of 0.095417 on 1 procs for 63 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 = -234.057897172 -234.065026395 -234.065026395 Force two-norm initial, final = 0.682829 0.0479594 Force max component initial, final = 0.662739 0.04159 Final line search alpha, max atom move = 3.66886e-06 1.52588e-07 Iterations, force evaluations = 63 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064569 | 0.064569 | 0.064569 | 0.0 | 67.67 Neigh | 0.021265 | 0.021265 | 0.021265 | 0.0 | 22.29 Comm | 0.0033169 | 0.0033169 | 0.0033169 | 0.0 | 3.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.09 Other | | 0.006162 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 57 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 : 4001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4001 -234.02155 -234.02155 90.391124 -9.5450401 4.6142089 276.1042 -234.02155 0 4067 -234.02592 -234.02592 -4.7053211 -3.9389245 -4.4021668 -5.7748719 -234.02592 0 Loop time of 0.0912631 on 1 procs for 66 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.021554941 -234.025917244 -234.025917244 Force two-norm initial, final = 0.62012 0.0238498 Force max component initial, final = 0.607123 0.0126952 Final line search alpha, max atom move = 1.46079e-05 1.8545e-07 Iterations, force evaluations = 66 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06444 | 0.06444 | 0.06444 | 0.0 | 70.61 Neigh | 0.017594 | 0.017594 | 0.017594 | 0.0 | 19.28 Comm | 0.0031147 | 0.0031147 | 0.0031147 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.006042 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 4067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4067 -233.98749 -233.98749 66.888732 -21.857057 3.6786053 218.84465 -233.98749 0 4100 -233.98955 -233.98955 -21.923607 -0.62886844 -44.02025 -21.121702 -233.98955 0 4163 -233.99025 -233.99025 11.482203 15.531876 2.3623657 16.552366 -233.99025 0 Loop time of 0.122121 on 1 procs for 96 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.98749082 -233.990248649 -233.990248649 Force two-norm initial, final = 0.493739 0.0506626 Force max component initial, final = 0.48136 0.0363998 Final line search alpha, max atom move = 3.83235e-06 1.39497e-07 Iterations, force evaluations = 96 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08441 | 0.08441 | 0.08441 | 0.0 | 69.12 Neigh | 0.025681 | 0.025681 | 0.025681 | 0.0 | 21.03 Comm | 0.0041983 | 0.0041983 | 0.0041983 | 0.0 | 3.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.07 Other | | 0.007725 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 4163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4163 -233.95615 -233.95615 69.864264 -3.942419 5.9023772 207.63283 -233.95615 0 4200 -233.95777 -233.95777 -4.1986268 -3.2472335 -4.4430658 -4.905581 -233.95777 0 4227 -233.95808 -233.95808 8.8443574 8.8074515 10.195192 7.5304286 -233.95808 0 Loop time of 0.101404 on 1 procs for 64 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956149987 -233.958080618 -233.958080618 Force two-norm initial, final = 0.465139 0.0378202 Force max component initial, final = 0.456788 0.0224348 Final line search alpha, max atom move = 5.43154e-06 1.21855e-07 Iterations, force evaluations = 64 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065676 | 0.065676 | 0.065676 | 0.0 | 64.77 Neigh | 0.025398 | 0.025398 | 0.025398 | 0.0 | 25.05 Comm | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 3.66 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.08 Other | | 0.006528 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 60 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 : 4227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4227 -233.92883 -233.92883 52.110972 -15.322201 10.558221 161.0969 -233.92883 0 4250 -233.92953 -233.92953 7.553478 10.526204 8.9734818 3.1607484 -233.92953 0 Loop time of 0.049093 on 1 procs for 23 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.928833757 -233.929531496 -233.929531496 Force two-norm initial, final = 0.361587 0.0325713 Force max component initial, final = 0.354484 0.0231695 Final line search alpha, max atom move = 8.41493e-06 1.9497e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031841 | 0.031841 | 0.031841 | 0.0 | 64.86 Neigh | 0.01233 | 0.01233 | 0.01233 | 0.0 | 25.12 Comm | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.06 Other | | 0.003147 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 26 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 : 4250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4250 -233.90427 -233.90427 38.650941 -19.319256 8.366999 126.90508 -233.90427 0 4293 -233.90521 -233.90521 0.67805226 13.552556 -16.386638 4.8682386 -233.90521 0 Loop time of 0.055613 on 1 procs for 43 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.904269624 -233.905213958 -233.905213958 Force two-norm initial, final = 0.287801 0.0498611 Force max component initial, final = 0.279287 0.0360646 Final line search alpha, max atom move = 4.48364e-06 1.61701e-07 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039599 | 0.039599 | 0.039599 | 0.0 | 71.20 Neigh | 0.010617 | 0.010617 | 0.010617 | 0.0 | 19.09 Comm | 0.0019073 | 0.0019073 | 0.0019073 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.14 Other | | 0.003408 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 4293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4293 -233.885 -233.885 22.295583 -15.925431 -16.712932 99.525112 -233.885 0 4300 -233.88532 -233.88532 -47.944006 -73.350647 -74.347882 3.8665106 -233.88532 0 4308 -233.88542 -233.88542 7.8140471 6.8728328 8.7278772 7.8414312 -233.88542 0 Loop time of 0.057497 on 1 procs for 15 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.88499968 -233.885415613 -233.885415613 Force two-norm initial, final = 0.229696 0.0313098 Force max component initial, final = 0.219058 0.0192131 Final line search alpha, max atom move = 7.94187e-06 1.52588e-07 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04711 | 0.04711 | 0.04711 | 0.0 | 81.93 Neigh | 0.0070961 | 0.0070961 | 0.0070961 | 0.0 | 12.34 Comm | 0.001128 | 0.001128 | 0.001128 | 0.0 | 1.96 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002119 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 20 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 : 4308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4308 -233.871 -233.871 22.366615 -15.947708 8.7974877 74.250065 -233.871 0 4350 -233.87135 -233.87135 7.935698 4.7134873 10.89157 8.2020364 -233.87135 0 Loop time of 0.116009 on 1 procs for 42 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.871002227 -233.871351539 -233.871351539 Force two-norm initial, final = 0.171049 0.0335485 Force max component initial, final = 0.163438 0.0239757 Final line search alpha, max atom move = 6.19099e-06 1.48433e-07 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081356 | 0.081356 | 0.081356 | 0.0 | 70.13 Neigh | 0.028439 | 0.028439 | 0.028439 | 0.0 | 24.51 Comm | 0.0021758 | 0.0021758 | 0.0021758 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.05 Other | | 0.003983 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 38 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 : 4350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4350 -233.86367 -233.86367 15.696996 -7.207664 10.73707 43.561582 -233.86367 0 4359 -233.86373 -233.86373 10.08756 13.252504 9.025744 7.9844323 -233.86373 0 Loop time of 0.0598781 on 1 procs for 9 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.863666597 -233.863730312 -233.863730312 Force two-norm initial, final = 0.10101 0.0411815 Force max component initial, final = 0.095893 0.029176 Final line search alpha, max atom move = 4.82296e-06 1.40715e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042575 | 0.042575 | 0.042575 | 0.0 | 71.10 Neigh | 0.014798 | 0.014798 | 0.014798 | 0.0 | 24.71 Comm | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.001743 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4359 -233.86313 -233.86313 10.73112 13.46978 7.9222843 10.801295 -233.86313 0 4360 -233.86313 -233.86313 10.73112 13.46978 7.9222843 10.801295 -233.86313 0 Loop time of 0.0261931 on 1 procs for 1 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.863134327 -233.863134327 -233.863134327 Force two-norm initial, final = 0.0433431 0.0433431 Force max component initial, final = 0.0296521 0.0296521 Final line search alpha, max atom move = 5.14594e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023772 | 0.023772 | 0.023772 | 0.0 | 90.76 Neigh | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 3.81 Comm | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.00102 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 4360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4360 -233.86957 -233.86957 4.2216355 25.601282 5.8164783 -18.752854 -233.86957 0 4368 -233.86963 -233.86963 9.7486636 6.8920865 13.453829 8.9000752 -233.86963 0 Loop time of 0.050807 on 1 procs for 8 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.869565566 -233.869632134 -233.869632134 Force two-norm initial, final = 0.0736969 0.0393249 Force max component initial, final = 0.0563582 0.0296174 Final line search alpha, max atom move = 7.50745e-06 2.22351e-07 Iterations, force evaluations = 8 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042054 | 0.042054 | 0.042054 | 0.0 | 82.77 Neigh | 0.0060387 | 0.0060387 | 0.0060387 | 0.0 | 11.89 Comm | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.05 Other | | 0.001766 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 4368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4368 -233.88253 -233.88253 -3.6902404 29.189655 10.868488 -51.128864 -233.88253 0 4387 -233.88269 -233.88269 3.8499419 2.9965414 4.224164 4.3291203 -233.88269 0 Loop time of 0.078393 on 1 procs for 19 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.882531531 -233.882686763 -233.882686763 Force two-norm initial, final = 0.134284 0.0170523 Force max component initial, final = 0.112551 0.0095308 Final line search alpha, max atom move = 3.90582e-05 3.72256e-07 Iterations, force evaluations = 19 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051103 | 0.051103 | 0.051103 | 0.0 | 65.19 Neigh | 0.023402 | 0.023402 | 0.023402 | 0.0 | 29.85 Comm | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Other | | 0.002526 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 4387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4387 -233.90102 -233.90102 -16.284902 31.669764 1.8989086 -82.423378 -233.90102 0 4396 -233.90131 -233.90131 3.6442002 6.5348206 9.8026722 -5.404892 -233.90131 0 Loop time of 0.0524042 on 1 procs for 9 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.901018518 -233.901314972 -233.901314972 Force two-norm initial, final = 0.198927 0.0316341 Force max component initial, final = 0.181434 0.0215771 Final line search alpha, max atom move = 9.08556e-06 1.9604e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03032 | 0.03032 | 0.03032 | 0.0 | 57.86 Neigh | 0.019611 | 0.019611 | 0.019611 | 0.0 | 37.42 Comm | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.00167 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 4396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4396 -233.92393 -233.92393 -24.455751 35.554683 8.0013009 -116.92324 -233.92393 0 4400 -233.92406 -233.92406 -7.1477651 -0.86729462 62.672245 -83.248246 -233.92406 0 4424 -233.92471 -233.92471 5.5812349 7.2269624 4.8700051 4.6467372 -233.92471 0 Loop time of 0.077517 on 1 procs for 28 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.923926876 -233.924706413 -233.924706413 Force two-norm initial, final = 0.274372 0.0238553 Force max component initial, final = 0.257357 0.015903 Final line search alpha, max atom move = 1.29731e-05 2.06311e-07 Iterations, force evaluations = 28 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063852 | 0.063852 | 0.063852 | 0.0 | 82.37 Neigh | 0.0093107 | 0.0093107 | 0.0093107 | 0.0 | 12.01 Comm | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 1.98 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.05 Other | | 0.002757 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 4424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4424 -233.95085 -233.95085 -33.163884 30.921731 2.9641135 -133.37749 -233.95085 0 4435 -233.95159 -233.95159 12.011519 6.7496935 9.244668 20.040196 -233.95159 0 Loop time of 0.0690601 on 1 procs for 11 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.95084532 -233.951594055 -233.951594055 Force two-norm initial, final = 0.308674 0.0562794 Force max component initial, final = 0.293541 0.0441146 Final line search alpha, max atom move = 2.4287e-06 1.07141e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042162 | 0.042162 | 0.042162 | 0.0 | 61.05 Neigh | 0.023482 | 0.023482 | 0.023482 | 0.0 | 34.00 Comm | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.002212 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4435 -233.98007 -233.98007 -38.011493 23.099661 5.8382619 -142.9724 -233.98007 0 4467 -233.98233 -233.98233 7.3827799 17.61421 8.2810907 -3.7469607 -233.98233 0 Loop time of 0.11448 on 1 procs for 32 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.980074074 -233.982331162 -233.982331162 Force two-norm initial, final = 0.331134 0.0550596 Force max component initial, final = 0.314613 0.0387484 Final line search alpha, max atom move = 2.39745e-06 9.28974e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075765 | 0.075765 | 0.075765 | 0.0 | 66.18 Neigh | 0.032934 | 0.032934 | 0.032934 | 0.0 | 28.77 Comm | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.04 Other | | 0.00378 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 4467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4467 -234.01499 -234.01499 -57.847352 30.996233 0.45751514 -204.99581 -234.01499 0 4487 -234.01694 -234.01694 8.9776533 13.840166 -4.6732634 17.766057 -234.01694 0 Loop time of 0.100773 on 1 procs for 20 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.014990588 -234.016940107 -234.016940107 Force two-norm initial, final = 0.461697 0.0558401 Force max component initial, final = 0.450999 0.0390975 Final line search alpha, max atom move = 1.95084e-06 7.62728e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059204 | 0.059204 | 0.059204 | 0.0 | 58.75 Neigh | 0.021824 | 0.021824 | 0.021824 | 0.0 | 21.66 Comm | 0.016274 | 0.016274 | 0.016274 | 0.0 | 16.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.04 Other | | 0.003428 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 4487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4487 -234.05202 -234.05202 -67.226878 23.800478 -16.231038 -209.25007 -234.05202 0 4500 -234.05374 -234.05374 -45.282667 -29.983312 -92.947001 -12.917688 -234.05374 0 4550 -234.05543 -234.05543 11.860101 11.130144 11.45611 12.994049 -234.05543 0 Loop time of 0.212576 on 1 procs for 63 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.052021775 -234.055433527 -234.055433527 Force two-norm initial, final = 0.473845 0.0501001 Force max component initial, final = 0.460249 0.0285865 Final line search alpha, max atom move = 3.56531e-06 1.0192e-07 Iterations, force evaluations = 63 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12512 | 0.12512 | 0.12512 | 0.0 | 58.86 Neigh | 0.076314 | 0.076314 | 0.076314 | 0.0 | 35.90 Comm | 0.0042188 | 0.0042188 | 0.0042188 | 0.0 | 1.98 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.05 Other | | 0.006813 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 77 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 : 4550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4550 -234.09395 -234.09395 -76.625937 12.977077 -2.246532 -240.60835 -234.09395 0 4583 -234.09638 -234.09638 -8.2677869 4.3765057 -1.7804532 -27.399413 -234.09638 0 Loop time of 0.11719 on 1 procs for 33 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.093945412 -234.096384425 -234.096384425 Force two-norm initial, final = 0.539886 0.0653439 Force max component initial, final = 0.529059 0.0602639 Final line search alpha, max atom move = 2.0411e-06 1.23004e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10078 | 0.10078 | 0.10078 | 0.0 | 86.00 Neigh | 0.011139 | 0.011139 | 0.011139 | 0.0 | 9.51 Comm | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.04 Other | | 0.003376 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 31 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4583 -234.13506 -234.13506 -102.40008 -8.5723891 -13.724555 -284.90331 -234.13506 0 4600 -234.13892 -234.13892 -69.210994 -85.836811 -13.864796 -107.93138 -234.13892 0 4661 -234.14151 -234.14151 2.8991522 4.3389325 2.9129044 1.4456198 -234.14151 0 Loop time of 0.220248 on 1 procs for 78 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.135055189 -234.141506924 -234.141506924 Force two-norm initial, final = 0.637801 0.0218637 Force max component initial, final = 0.626302 0.00953166 Final line search alpha, max atom move = 1.52588e-05 1.45442e-07 Iterations, force evaluations = 78 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14586 | 0.14586 | 0.14586 | 0.0 | 66.23 Neigh | 0.043333 | 0.043333 | 0.043333 | 0.0 | 19.67 Comm | 0.0039978 | 0.0039978 | 0.0039978 | 0.0 | 1.82 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Other | | 0.02696 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 77 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 : 4661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4661 -234.18144 -234.18144 -96.448814 -26.959665 -2.876683 -259.51009 -234.18144 0 4700 -234.18578 -234.18578 -37.066413 52.929955 -49.274403 -114.85479 -234.18578 0 4725 -234.18696 -234.18696 5.48841 -5.3308801 2.4479258 19.348184 -234.18696 0 Loop time of 0.198137 on 1 procs for 64 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.181440995 -234.186958216 -234.186958216 Force two-norm initial, final = 0.585356 0.0468708 Force max component initial, final = 0.570269 0.0425329 Final line search alpha, max atom move = 3.58753e-06 1.52588e-07 Iterations, force evaluations = 64 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14364 | 0.14364 | 0.14364 | 0.0 | 72.50 Neigh | 0.044539 | 0.044539 | 0.044539 | 0.0 | 22.48 Comm | 0.0039294 | 0.0039294 | 0.0039294 | 0.0 | 1.98 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Other | | 0.005925 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 79 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 : 4725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4725 -234.22545 -234.22545 -92.988087 -57.898238 7.0165265 -228.08255 -234.22545 0 4800 -234.229 -234.229 -27.862664 -50.609863 -31.405205 -1.5729258 -234.229 0 4832 -234.22956 -234.22956 4.3280084 5.0069059 4.0392664 3.9378528 -234.22956 0 Loop time of 0.214921 on 1 procs for 107 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.225449083 -234.229557269 -234.229557269 Force two-norm initial, final = 0.531461 0.0189881 Force max component initial, final = 0.501039 0.0109945 Final line search alpha, max atom move = 1.90125e-05 2.09033e-07 Iterations, force evaluations = 107 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16507 | 0.16507 | 0.16507 | 0.0 | 76.81 Neigh | 0.035519 | 0.035519 | 0.035519 | 0.0 | 16.53 Comm | 0.0052619 | 0.0052619 | 0.0052619 | 0.0 | 2.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.06 Other | | 0.00892 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 4832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4832 -234.26285 -234.26285 -85.597779 -69.099687 21.780231 -209.47388 -234.26285 0 4887 -234.26519 -234.26519 2.8185707 2.6516233 2.1841927 3.6198961 -234.26519 0 Loop time of 0.0679481 on 1 procs for 55 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262847109 -234.265190155 -234.265190155 Force two-norm initial, final = 0.497564 0.0132672 Force max component initial, final = 0.460027 0.00795178 Final line search alpha, max atom move = 5.43047e-05 4.31819e-07 Iterations, force evaluations = 55 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045486 | 0.045486 | 0.045486 | 0.0 | 66.94 Neigh | 0.015862 | 0.015862 | 0.015862 | 0.0 | 23.34 Comm | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.06 Other | | 0.004133 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 4887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4887 -234.28941 -234.28941 -68.642661 -86.762547 35.487903 -154.65334 -234.28941 0 4898 -234.29043 -234.29043 12.391365 14.283331 3.4606158 19.430149 -234.29043 0 Loop time of 0.0251241 on 1 procs for 11 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289409015 -234.29042628 -234.29042628 Force two-norm initial, final = 0.403913 0.0591816 Force max component initial, final = 0.339555 0.0426684 Final line search alpha, max atom move = 3.4284e-06 1.46284e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018666 | 0.018666 | 0.018666 | 0.0 | 74.30 Neigh | 0.0038302 | 0.0038302 | 0.0038302 | 0.0 | 15.25 Comm | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001801 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 4898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4898 -234.3032 -234.3032 -31.688953 -77.68251 52.965816 -70.350163 -234.3032 0 4900 -234.30326 -234.30326 -15.588038 -19.371549 -22.974339 -4.4182271 -234.30326 0 4917 -234.30436 -234.30436 5.8361569 2.5118616 2.5201717 12.476437 -234.30436 0 Loop time of 0.0439508 on 1 procs for 19 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303195568 -234.304360176 -234.304360176 Force two-norm initial, final = 0.264214 0.0354965 Force max component initial, final = 0.170526 0.0273904 Final line search alpha, max atom move = 5.57085e-06 1.52588e-07 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029027 | 0.029027 | 0.029027 | 0.0 | 66.04 Neigh | 0.010443 | 0.010443 | 0.010443 | 0.0 | 23.76 Comm | 0.001581 | 0.001581 | 0.001581 | 0.0 | 3.60 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.002839 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 25 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 : 4917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4917 -234.30636 -234.30636 -5.735569 -79.592748 69.870384 -7.4843429 -234.30636 0 4919 -234.30643 -234.30643 27.799642 25.316681 29.584779 28.497466 -234.30643 0 Loop time of 0.013068 on 1 procs for 2 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30635873 -234.306427445 -234.306427445 Force two-norm initial, final = 0.23455 0.10915 Force max component initial, final = 0.174703 0.0649125 Final line search alpha, max atom move = 7.75705e-07 5.0353e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011764 | 0.011764 | 0.011764 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.09 Other | | 0.0009682 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 4919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4919 -234.29854 -234.29854 55.302987 36.390213 46.357222 83.161528 -234.29854 0 4928 -234.29869 -234.29869 3.3032054 9.8713574 0.29821805 -0.25995935 -234.29869 0 Loop time of 0.0219879 on 1 procs for 9 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298541849 -234.298688411 -234.298688411 Force two-norm initial, final = 0.224631 0.0267512 Force max component initial, final = 0.182522 0.0216693 Final line search alpha, max atom move = 1.40833e-05 3.05176e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016577 | 0.016577 | 0.016577 | 0.0 | 75.39 Neigh | 0.003252 | 0.003252 | 0.003252 | 0.0 | 14.79 Comm | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001438 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 10 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 : 4928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4928 -234.28958 -234.28958 25.773208 -50.260717 76.425134 51.155207 -234.28958 0 4945 -234.28975 -234.28975 5.1806286 10.119073 0.25005945 5.1727529 -234.28975 0 Loop time of 0.033263 on 1 procs for 17 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289575324 -234.28974522 -234.28974522 Force two-norm initial, final = 0.231241 0.0273734 Force max component initial, final = 0.167757 0.0222202 Final line search alpha, max atom move = 8.60666e-06 1.91242e-07 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024295 | 0.024295 | 0.024295 | 0.0 | 73.04 Neigh | 0.0056584 | 0.0056584 | 0.0056584 | 0.0 | 17.01 Comm | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002174 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 4945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4945 -234.2755 -234.2755 51.888979 -29.607459 82.026064 103.24833 -234.2755 0 4981 -234.27605 -234.27605 8.0945464 14.870589 -1.2954521 10.708502 -234.27605 0 Loop time of 0.0531671 on 1 procs for 36 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275502486 -234.276052995 -234.276052995 Force two-norm initial, final = 0.301294 0.0413854 Force max component initial, final = 0.226645 0.0326564 Final line search alpha, max atom move = 4.43991e-06 1.44992e-07 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036198 | 0.036198 | 0.036198 | 0.0 | 68.08 Neigh | 0.011728 | 0.011728 | 0.011728 | 0.0 | 22.06 Comm | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.003347 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 36 Dangerous builds = 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 : 4981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4981 -234.26043 -234.26043 69.238798 -7.5724462 78.303367 136.98547 -234.26043 0 4998 -234.26117 -234.26117 6.4768241 10.034406 2.3048374 7.0912292 -234.26117 0 Loop time of 0.0401781 on 1 procs for 17 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260426761 -234.261174914 -234.261174914 Force two-norm initial, final = 0.352668 0.0302021 Force max component initial, final = 0.300734 0.0220375 Final line search alpha, max atom move = 6.92402e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028334 | 0.028334 | 0.028334 | 0.0 | 70.52 Neigh | 0.0075409 | 0.0075409 | 0.0075409 | 0.0 | 18.77 Comm | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002898 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 4998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4998 -234.24669 -234.24669 73.766395 1.6087064 73.997874 145.6926 -234.24669 0 5000 -234.24674 -234.24674 -12.160633 -7.8791611 -3.9973624 -24.605375 -234.24674 0 5032 -234.24795 -234.24795 8.2215451 14.614402 1.6310201 8.4192138 -234.24795 0 Loop time of 0.0575471 on 1 procs for 34 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246692352 -234.247947142 -234.247947142 Force two-norm initial, final = 0.365888 0.0379175 Force max component initial, final = 0.319897 0.0320996 Final line search alpha, max atom move = 4.75358e-06 1.52588e-07 Iterations, force evaluations = 34 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038228 | 0.038228 | 0.038228 | 0.0 | 66.43 Neigh | 0.013408 | 0.013408 | 0.013408 | 0.0 | 23.30 Comm | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 3.61 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.00377 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 36 Dangerous builds = 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 : 5032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5032 -234.23677 -234.23677 74.886856 20.444866 60.031972 144.18373 -234.23677 0 5050 -234.23744 -234.23744 10.171712 22.723056 -2.3449407 10.13702 -234.23744 0 Loop time of 0.035979 on 1 procs for 18 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236767004 -234.237438779 -234.237438779 Force two-norm initial, final = 0.350691 0.0566608 Force max component initial, final = 0.316636 0.0499164 Final line search alpha, max atom move = 3.05687e-06 1.52588e-07 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025686 | 0.025686 | 0.025686 | 0.0 | 71.39 Neigh | 0.0065989 | 0.0065989 | 0.0065989 | 0.0 | 18.34 Comm | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.17 Other | | 0.002405 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 5050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5050 -234.22957 -234.22957 71.351632 39.976675 41.519623 132.5586 -234.22957 0 5084 -234.23067 -234.23067 3.0161239 7.777598 1.7208144 -0.45004063 -234.23067 0 Loop time of 0.0536599 on 1 procs for 34 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.229570488 -234.230665763 -234.230665763 Force two-norm initial, final = 0.322395 0.0214537 Force max component initial, final = 0.291152 0.0170855 Final line search alpha, max atom move = 1.8062e-05 3.08598e-07 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037118 | 0.037118 | 0.037118 | 0.0 | 69.17 Neigh | 0.010985 | 0.010985 | 0.010985 | 0.0 | 20.47 Comm | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.10 Other | | 0.003572 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5084 -234.22648 -234.22648 49.893217 28.146468 29.356772 92.176411 -234.22648 0 5100 -234.22691 -234.22691 31.877555 28.754631 31.330407 35.547627 -234.22691 0 5101 -234.22691 -234.22691 31.877555 28.754631 31.330407 35.547627 -234.22691 0 Loop time of 0.041183 on 1 procs for 17 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226483512 -234.226906917 -234.226906917 Force two-norm initial, final = 0.224397 0.122708 Force max component initial, final = 0.202491 0.0780831 Final line search alpha, max atom move = 5.97364e-07 4.66441e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029684 | 0.029684 | 0.029684 | 0.0 | 72.08 Neigh | 0.0069406 | 0.0069406 | 0.0069406 | 0.0 | 16.85 Comm | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 3.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.11 Other | | 0.00312 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5101 -234.22552 -234.22552 56.617149 40.426368 42.760864 86.664215 -234.22552 0 5121 -234.22582 -234.22582 5.9329771 5.6171151 -4.0766062 16.258423 -234.22582 0 Loop time of 0.0427542 on 1 procs for 20 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.225519136 -234.225815549 -234.225815549 Force two-norm initial, final = 0.231832 0.0411068 Force max component initial, final = 0.190391 0.0357186 Final line search alpha, max atom move = 5.24287e-06 1.87268e-07 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028166 | 0.028166 | 0.028166 | 0.0 | 65.88 Neigh | 0.010235 | 0.010235 | 0.010235 | 0.0 | 23.94 Comm | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002785 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 26 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 : 5121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5121 -234.22677 -234.22677 4.3605172 2.4399975 -8.8394963 19.48105 -234.22677 0 5142 -234.22706 -234.22706 1.8869839 0.48822602 3.2237246 1.9490011 -234.22706 0 Loop time of 0.0352671 on 1 procs for 21 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226773565 -234.227062047 -234.227062047 Force two-norm initial, final = 0.0494416 0.0180928 Force max component initial, final = 0.0428027 0.00708341 Final line search alpha, max atom move = 3.05176e-05 2.16169e-07 Iterations, force evaluations = 21 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02459 | 0.02459 | 0.02459 | 0.0 | 69.72 Neigh | 0.0071769 | 0.0071769 | 0.0071769 | 0.0 | 20.35 Comm | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002208 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 5142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -234.23019 -234.23019 -22.572339 -13.029016 -17.117403 -37.570598 -234.23019 0 5155 -234.23031 -234.23031 2.1878823 -11.970845 -5.5977236 24.132216 -234.23031 0 Loop time of 0.028579 on 1 procs for 13 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.230192623 -234.23030739 -234.23030739 Force two-norm initial, final = 0.0970411 0.0608725 Force max component initial, final = 0.0825484 0.0530263 Final line search alpha, max atom move = 2.75317e-06 1.4599e-07 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020475 | 0.020475 | 0.020475 | 0.0 | 71.64 Neigh | 0.005312 | 0.005312 | 0.005312 | 0.0 | 18.59 Comm | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.001798 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5155 -234.23577 -234.23577 -36.891026 -24.961494 -40.53318 -45.178404 -234.23577 0 5164 -234.23605 -234.23605 6.5474925 7.6296338 -0.41191063 12.424754 -234.23605 0 Loop time of 0.0215299 on 1 procs for 9 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235767685 -234.236048636 -234.236048636 Force two-norm initial, final = 0.150298 0.0339994 Force max component initial, final = 0.0992578 0.0272966 Final line search alpha, max atom move = 9.87072e-06 2.69437e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016114 | 0.016114 | 0.016114 | 0.0 | 74.84 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 14.99 Comm | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001488 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5164 -234.24409 -234.24409 -40.01819 3.333332 -48.58187 -74.806032 -234.24409 0 5175 -234.24459 -234.24459 4.1404587 6.8413585 9.5330628 -3.9530452 -234.24459 0 Loop time of 0.022023 on 1 procs for 11 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244094378 -234.244585076 -234.244585076 Force two-norm initial, final = 0.202624 0.0327137 Force max component initial, final = 0.164333 0.0209415 Final line search alpha, max atom move = 6.32352e-06 1.32424e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017204 | 0.017204 | 0.017204 | 0.0 | 78.12 Neigh | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 12.07 Comm | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001483 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 5175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5175 -234.255 -234.255 -45.11833 13.215551 -49.57666 -98.993882 -234.255 0 5186 -234.25575 -234.25575 2.0440442 2.4677932 11.014838 -7.350499 -234.25575 0 Loop time of 0.0236611 on 1 procs for 11 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254995834 -234.255746067 -234.255746067 Force two-norm initial, final = 0.251807 0.038401 Force max component initial, final = 0.217444 0.0241936 Final line search alpha, max atom move = 7.62939e-06 1.84583e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018361 | 0.018361 | 0.018361 | 0.0 | 77.60 Neigh | 0.0029418 | 0.0029418 | 0.0029418 | 0.0 | 12.43 Comm | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.15 Other | | 0.00161 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 5186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5186 -234.26785 -234.26785 -46.142323 19.045527 -56.2693 -101.2032 -234.26785 0 5197 -234.2686 -234.2686 8.8399126 0.92444282 8.9172677 16.678027 -234.2686 0 Loop time of 0.0289478 on 1 procs for 11 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267849659 -234.268595735 -234.268595735 Force two-norm initial, final = 0.262986 0.049173 Force max component initial, final = 0.222269 0.0366333 Final line search alpha, max atom move = 4.85686e-06 1.77923e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021755 | 0.021755 | 0.021755 | 0.0 | 75.15 Neigh | 0.0040679 | 0.0040679 | 0.0040679 | 0.0 | 14.05 Comm | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.002185 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 5197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5197 -234.28052 -234.28052 -31.379786 30.543754 -61.800366 -62.882747 -234.28052 0 5200 -234.28058 -234.28058 5.9522157 -8.4344772 9.2745312 17.016593 -234.28058 0 5214 -234.28136 -234.28136 11.615345 13.263982 16.317604 5.2644481 -234.28136 0 Loop time of 0.0333269 on 1 procs for 17 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.280523329 -234.281355774 -234.281355774 Force two-norm initial, final = 0.209573 0.0547795 Force max component initial, final = 0.138088 0.0358356 Final line search alpha, max atom move = 2.53603e-06 9.08803e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022281 | 0.022281 | 0.022281 | 0.0 | 66.86 Neigh | 0.0079379 | 0.0079379 | 0.0079379 | 0.0 | 23.82 Comm | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 3.51 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.001901 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 5214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5214 -234.29038 -234.29038 -11.305206 64.038236 -53.635189 -44.318665 -234.29038 0 5245 -234.29075 -234.29075 4.0994267 4.2307733 0.4542933 7.6132135 -234.29075 0 Loop time of 0.0577102 on 1 procs for 31 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.29037564 -234.290745878 -234.290745878 Force two-norm initial, final = 0.208351 0.0213413 Force max component initial, final = 0.140609 0.016718 Final line search alpha, max atom move = 1.82543e-05 3.05176e-07 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037614 | 0.037614 | 0.037614 | 0.0 | 65.18 Neigh | 0.014425 | 0.014425 | 0.014425 | 0.0 | 25.00 Comm | 0.002044 | 0.002044 | 0.002044 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.003575 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 38 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 : 5245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5245 -234.29267 -234.29267 6.5922614 74.839516 -60.765875 5.7031428 -234.29267 0 5249 -234.2927 -234.2927 6.00019 5.8072438 6.1138198 6.0795064 -234.2927 0 Loop time of 0.0149109 on 1 procs for 4 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.292668275 -234.292695478 -234.292695478 Force two-norm initial, final = 0.212235 0.0245892 Force max component initial, final = 0.164319 0.0134277 Final line search alpha, max atom move = 1.52588e-05 2.04891e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013443 | 0.013443 | 0.013443 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001111 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5249 -234.28436 -234.28436 36.070913 88.698582 -42.948479 62.462636 -234.28436 0 5276 -234.28457 -234.28457 16.216442 19.073489 18.99004 10.585797 -234.28457 0 Loop time of 0.075953 on 1 procs for 27 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.284363297 -234.284572359 -234.284572359 Force two-norm initial, final = 0.258336 0.0640113 Force max component initial, final = 0.194749 0.04187 Final line search alpha, max atom move = 1.82216e-06 7.62939e-08 Iterations, force evaluations = 27 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053772 | 0.053772 | 0.053772 | 0.0 | 70.80 Neigh | 0.015057 | 0.015057 | 0.015057 | 0.0 | 19.82 Comm | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.09 Other | | 0.005178 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 5276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5276 -234.26428 -234.26428 71.674429 101.40301 -16.086773 129.70705 -234.26428 0 5294 -234.26506 -234.26506 -8.3672198 -10.37681 0.26823559 -14.993085 -234.26506 0 Loop time of 0.0331428 on 1 procs for 18 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264278401 -234.26505647 -234.26505647 Force two-norm initial, final = 0.368512 0.0413544 Force max component initial, final = 0.284802 0.0329184 Final line search alpha, max atom move = 8.21271e-06 2.7035e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023385 | 0.023385 | 0.023385 | 0.0 | 70.56 Neigh | 0.0064318 | 0.0064318 | 0.0064318 | 0.0 | 19.41 Comm | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002195 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 5294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5294 -234.23301 -234.23301 67.612274 59.748876 -21.024798 164.11275 -234.23301 0 5300 -234.23398 -234.23398 -295.73989 -440.4787 -360.75018 -85.990802 -234.23398 0 5328 -234.23514 -234.23514 2.4437026 1.8699889 1.1495087 4.3116103 -234.23514 0 Loop time of 0.055346 on 1 procs for 34 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23301056 -234.235140668 -234.235140668 Force two-norm initial, final = 0.399144 0.0129875 Force max component initial, final = 0.360416 0.00946742 Final line search alpha, max atom move = 5.73354e-05 5.42818e-07 Iterations, force evaluations = 34 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034742 | 0.034742 | 0.034742 | 0.0 | 62.77 Neigh | 0.015288 | 0.015288 | 0.015288 | 0.0 | 27.62 Comm | 0.002075 | 0.002075 | 0.002075 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003179 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 42 Dangerous builds = 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 : 5328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5328 -234.19428 -234.19428 92.252566 52.180845 -7.0071092 231.58396 -234.19428 0 5350 -234.19686 -234.19686 11.982749 13.239208 15.47789 7.2311476 -234.19686 0 Loop time of 0.0380938 on 1 procs for 22 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194284797 -234.196861314 -234.196861314 Force two-norm initial, final = 0.535145 0.0521317 Force max component initial, final = 0.508678 0.0340111 Final line search alpha, max atom move = 3.21992e-06 1.09513e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027556 | 0.027556 | 0.027556 | 0.0 | 72.34 Neigh | 0.006814 | 0.006814 | 0.006814 | 0.0 | 17.89 Comm | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.11 Other | | 0.002428 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 5350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5350 -234.14952 -234.14952 109.64964 41.352112 17.161953 270.43485 -234.14952 0 5400 -234.15508 -234.15508 -31.317679 -53.044756 -27.076807 -13.831475 -234.15508 0 5408 -234.15514 -234.15514 2.5308592 2.8038269 5.6535443 -0.86479355 -234.15514 0 Loop time of 0.13749 on 1 procs for 58 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.149520825 -234.155143419 -234.155143419 Force two-norm initial, final = 0.618924 0.0171367 Force max component initial, final = 0.594139 0.0124249 Final line search alpha, max atom move = 2.45617e-05 3.05176e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086909 | 0.086909 | 0.086909 | 0.0 | 63.21 Neigh | 0.027084 | 0.027084 | 0.027084 | 0.0 | 19.70 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 13.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.04 Other | | 0.00482 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3477 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 59 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 : 5408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5408 -234.10711 -234.10711 99.877435 10.992863 15.188839 273.4506 -234.10711 0 5469 -234.11203 -234.11203 6.5475327 18.980968 0.766791 -0.10516052 -234.11203 0 Loop time of 0.184778 on 1 procs for 61 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.107106952 -234.112029319 -234.112029319 Force two-norm initial, final = 0.618213 0.0445998 Force max component initial, final = 0.600941 0.0417372 Final line search alpha, max atom move = 5.66013e-06 2.36238e-07 Iterations, force evaluations = 61 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11502 | 0.11502 | 0.11502 | 0.0 | 62.25 Neigh | 0.060059 | 0.060059 | 0.060059 | 0.0 | 32.50 Comm | 0.0035472 | 0.0035472 | 0.0035472 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.05 Other | | 0.006065 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 59 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 : 5469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5469 -234.066 -234.066 97.912555 11.547847 13.866685 268.32313 -234.066 0 5487 -234.06901 -234.06901 12.365227 12.507693 8.2007347 16.387253 -234.06901 0 Loop time of 0.080142 on 1 procs for 18 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.065997901 -234.069007743 -234.069007743 Force two-norm initial, final = 0.605793 0.0543941 Force max component initial, final = 0.589837 0.0360128 Final line search alpha, max atom move = 2.68545e-06 9.67107e-08 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057868 | 0.057868 | 0.057868 | 0.0 | 72.21 Neigh | 0.0064764 | 0.0064764 | 0.0064764 | 0.0 | 8.08 Comm | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.05 Other | | 0.01455 | | | 18.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 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 : 5487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5487 -234.02421 -234.02421 97.344684 -5.0387972 21.395194 275.67766 -234.02421 0 5500 -234.02772 -234.02772 -135.72853 -86.767368 -260.8022 -59.616029 -234.02772 0 5589 -234.0304 -234.0304 4.8787367 7.1407337 7.2917761 0.2037002 -234.0304 0 Loop time of 0.32614 on 1 procs for 102 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.024205873 -234.030397194 -234.030397194 Force two-norm initial, final = 0.62474 0.0236204 Force max component initial, final = 0.606154 0.0160372 Final line search alpha, max atom move = 1.88008e-05 3.01512e-07 Iterations, force evaluations = 102 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16093 | 0.16093 | 0.16093 | 0.0 | 49.34 Neigh | 0.13343 | 0.13343 | 0.13343 | 0.0 | 40.91 Comm | 0.0060263 | 0.0060263 | 0.0060263 | 0.0 | 1.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.05 Other | | 0.02558 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 99 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5589 -233.99148 -233.99148 76.685533 -11.759691 16.858841 224.95745 -233.99148 0 5600 -233.99315 -233.99315 -19.187608 -41.777126 -1.3560458 -14.429653 -233.99315 0 5620 -233.99382 -233.99382 -0.98393695 -8.9400972 -9.435315 15.423601 -233.99382 0 Loop time of 0.094384 on 1 procs for 31 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.991476975 -233.993815384 -233.993815384 Force two-norm initial, final = 0.507815 0.0460482 Force max component initial, final = 0.494777 0.0339181 Final line search alpha, max atom move = 4.49871e-06 1.52588e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045897 | 0.045897 | 0.045897 | 0.0 | 48.63 Neigh | 0.04114 | 0.04114 | 0.04114 | 0.0 | 43.59 Comm | 0.0025108 | 0.0025108 | 0.0025108 | 0.0 | 2.66 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.06 Other | | 0.004718 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 38 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 : 5620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5620 -233.9592 -233.9592 59.442186 -28.198766 -3.2611855 209.78651 -233.9592 0 5689 -233.96178 -233.96178 9.6679301 12.001239 5.2245849 11.777966 -233.96178 0 Loop time of 0.10439 on 1 procs for 69 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.959197554 -233.961782621 -233.961782621 Force two-norm initial, final = 0.475031 0.039234 Force max component initial, final = 0.461521 0.0264123 Final line search alpha, max atom move = 4.24071e-06 1.12007e-07 Iterations, force evaluations = 69 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067144 | 0.067144 | 0.067144 | 0.0 | 64.32 Neigh | 0.026845 | 0.026845 | 0.026845 | 0.0 | 25.72 Comm | 0.0038478 | 0.0038478 | 0.0038478 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.08 Other | | 0.006474 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 70 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5689 -233.93216 -233.93216 55.720419 -11.382032 8.611591 169.9317 -233.93216 0 5700 -233.93296 -233.93296 -10.946845 -28.494413 1.5171473 -5.8632681 -233.93296 0 5770 -233.93366 -233.93366 4.5385209 7.3305215 -5.5518746 11.836916 -233.93366 0 Loop time of 0.121485 on 1 procs for 81 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.932157022 -233.93366347 -233.93366347 Force two-norm initial, final = 0.382223 0.0332925 Force max component initial, final = 0.373908 0.0260423 Final line search alpha, max atom move = 5.85924e-06 1.52588e-07 Iterations, force evaluations = 81 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077332 | 0.077332 | 0.077332 | 0.0 | 63.66 Neigh | 0.031777 | 0.031777 | 0.031777 | 0.0 | 26.16 Comm | 0.0046234 | 0.0046234 | 0.0046234 | 0.0 | 3.81 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.09 Other | | 0.007629 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 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 : 5770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5770 -233.90903 -233.90903 37.023634 -21.064883 -3.4041586 135.53994 -233.90903 0 5786 -233.90954 -233.90954 21.761733 9.1919514 7.1352408 48.958007 -233.90954 0 Loop time of 0.035614 on 1 procs for 16 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.909034752 -233.909541339 -233.909541339 Force two-norm initial, final = 0.306588 0.111113 Force max component initial, final = 0.298286 0.107729 Final line search alpha, max atom move = 5.92596e-07 6.384e-08 Iterations, force evaluations = 16 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025259 | 0.025259 | 0.025259 | 0.0 | 70.92 Neigh | 0.0066698 | 0.0066698 | 0.0066698 | 0.0 | 18.73 Comm | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.12 Other | | 0.002443 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 5786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5786 -233.88971 -233.88971 44.038904 -19.959629 8.8169722 143.25937 -233.88971 0 5800 -233.89018 -233.89018 -1.2394241 22.79053 -0.29665265 -26.21215 -233.89018 0 5803 -233.89018 -233.89018 -0.054596025 0.58756994 -2.8101162 2.0587582 -233.89018 0 Loop time of 0.039959 on 1 procs for 17 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.889714246 -233.890184766 -233.890184766 Force two-norm initial, final = 0.322336 0.0161149 Force max component initial, final = 0.315295 0.0061856 Final line search alpha, max atom move = 3.05176e-05 1.8877e-07 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029578 | 0.029578 | 0.029578 | 0.0 | 74.02 Neigh | 0.0060182 | 0.0060182 | 0.0060182 | 0.0 | 15.06 Comm | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 3.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.003016 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5803 -233.87617 -233.87617 14.350248 -22.419529 -1.5805497 67.050824 -233.87617 0 5833 -233.87661 -233.87661 4.5918853 4.1694061 7.9160998 1.6901501 -233.87661 0 Loop time of 0.059072 on 1 procs for 30 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.876173408 -233.876613147 -233.876613147 Force two-norm initial, final = 0.160477 0.0237571 Force max component initial, final = 0.147589 0.0174256 Final line search alpha, max atom move = 1.58451e-05 2.76111e-07 Iterations, force evaluations = 30 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038528 | 0.038528 | 0.038528 | 0.0 | 65.22 Neigh | 0.014258 | 0.014258 | 0.014258 | 0.0 | 24.14 Comm | 0.0021884 | 0.0021884 | 0.0021884 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004044 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 34 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 : 5833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5833 -233.86927 -233.86927 12.076563 -7.8189073 8.3033955 35.7452 -233.86927 0 5857 -233.86944 -233.86944 6.3612203 3.3352503 8.2393485 7.5090621 -233.86944 0 Loop time of 0.0490861 on 1 procs for 24 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.869266764 -233.869440939 -233.869440939 Force two-norm initial, final = 0.0861724 0.0273774 Force max component initial, final = 0.0786847 0.0181373 Final line search alpha, max atom move = 9.58057e-06 1.73766e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033511 | 0.033511 | 0.033511 | 0.0 | 68.27 Neigh | 0.01049 | 0.01049 | 0.01049 | 0.0 | 21.37 Comm | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003316 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 5857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5857 -233.86911 -233.86911 6.812053 4.016262 7.1886952 9.2312017 -233.86911 0 5858 -233.86911 -233.86911 6.812053 4.016262 7.1886952 9.2312017 -233.86911 0 Loop time of 0.0141041 on 1 procs for 1 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.869106961 -233.869106961 -233.869106961 Force two-norm initial, final = 0.0288391 0.0288391 Force max component initial, final = 0.020321 0.020321 Final line search alpha, max atom move = 1.50177e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011695 | 0.011695 | 0.011695 | 0.0 | 82.92 Neigh | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 6.75 Comm | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.07 Other | | 0.001052 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 5858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5858 -233.87567 -233.87567 0.22533697 16.87628 4.6207273 -20.820997 -233.87567 0 5882 -233.87575 -233.87575 2.2380905 -0.92431129 0.67255743 6.9660254 -233.87575 0 Loop time of 0.043746 on 1 procs for 24 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 = -233.875666534 -233.875753649 -233.875753649 Force two-norm initial, final = 0.0623016 0.01747 Force max component initial, final = 0.0458341 0.0153354 Final line search alpha, max atom move = 2.02703e-05 3.10854e-07 Iterations, force evaluations = 24 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031912 | 0.031912 | 0.031912 | 0.0 | 72.95 Neigh | 0.0071101 | 0.0071101 | 0.0071101 | 0.0 | 16.25 Comm | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.00319 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 5882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5882 -233.88864 -233.88864 -11.292363 22.213362 -2.9319312 -53.158521 -233.88864 0 5900 -233.88876 -233.88876 0.87193891 0.18315131 -0.44828559 2.880951 -233.88876 0 5903 -233.88876 -233.88876 4.2729725 4.8653506 5.1203728 2.833194 -233.88876 0 Loop time of 0.0524452 on 1 procs for 21 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.888641081 -233.888761092 -233.888761092 Force two-norm initial, final = 0.128907 0.0185647 Force max component initial, final = 0.117018 0.0112711 Final line search alpha, max atom move = 3.0345e-05 3.42023e-07 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038303 | 0.038303 | 0.038303 | 0.0 | 73.04 Neigh | 0.0084856 | 0.0084856 | 0.0084856 | 0.0 | 16.18 Comm | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 3.26 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003865 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 5903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5903 -233.90706 -233.90706 -16.736942 33.777609 1.0823368 -85.070771 -233.90706 0 5913 -233.90726 -233.90726 6.0898434 3.658717 8.0915445 6.5192688 -233.90726 0 Loop time of 0.0223739 on 1 procs for 10 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.907061671 -233.907256127 -233.907256127 Force two-norm initial, final = 0.204204 0.0269691 Force max component initial, final = 0.187256 0.0178098 Final line search alpha, max atom move = 1.55503e-05 2.76948e-07 Iterations, force evaluations = 10 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016097 | 0.016097 | 0.016097 | 0.0 | 71.94 Neigh | 0.004118 | 0.004118 | 0.004118 | 0.0 | 18.41 Comm | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001379 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5913 -233.92967 -233.92967 -23.702217 31.558877 3.8935043 -106.55903 -233.92967 0 5934 -233.93042 -233.93042 9.3287279 11.113831 2.5490698 14.323283 -233.93042 0 Loop time of 0.079057 on 1 procs for 21 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.929668543 -233.930424005 -233.930424005 Force two-norm initial, final = 0.251135 0.0431909 Force max component initial, final = 0.234538 0.0315299 Final line search alpha, max atom move = 4.83947e-06 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048779 | 0.048779 | 0.048779 | 0.0 | 61.70 Neigh | 0.024845 | 0.024845 | 0.024845 | 0.0 | 31.43 Comm | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.05 Other | | 0.003505 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 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 : 5934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5934 -233.95669 -233.95669 -32.340444 33.222588 -2.2532216 -127.9907 -233.95669 0 5958 -233.95768 -233.95768 -0.58230963 -4.8093863 -0.47954313 3.5420005 -233.95768 0 Loop time of 0.115743 on 1 procs for 24 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956687377 -233.957680197 -233.957680197 Force two-norm initial, final = 0.29659 0.0214353 Force max component initial, final = 0.281673 0.0105808 Final line search alpha, max atom move = 1.52588e-05 1.6145e-07 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078632 | 0.078632 | 0.078632 | 0.0 | 67.94 Neigh | 0.031515 | 0.031515 | 0.031515 | 0.0 | 27.23 Comm | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.04 Other | | 0.003629 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 34 Dangerous builds = 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 : 5958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5958 -233.98717 -233.98717 -54.760753 10.841943 -7.0454773 -168.07873 -233.98717 0 5977 -233.98834 -233.98834 24.327476 50.497617 -3.2853492 25.77016 -233.98834 0 Loop time of 0.0937641 on 1 procs for 19 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.98717213 -233.988338095 -233.988338095 Force two-norm initial, final = 0.378602 0.127932 Force max component initial, final = 0.369848 0.111088 Final line search alpha, max atom move = 4.9959e-07 5.54984e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051038 | 0.051038 | 0.051038 | 0.0 | 54.43 Neigh | 0.037172 | 0.037172 | 0.037172 | 0.0 | 39.64 Comm | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.09 Other | | 0.003652 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5977 -234.02009 -234.02009 -39.489354 63.224078 -12.299845 -169.39229 -234.02009 0 6000 -234.02299 -234.02299 -7.9494652 -23.823894 -5.7388652 5.7143642 -234.02299 0 6093 -234.02411 -234.02411 11.964663 18.650538 5.5598791 11.683572 -234.02411 0 Loop time of 0.351015 on 1 procs for 116 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 = -234.020091295 -234.024109231 -234.024109231 Force two-norm initial, final = 0.409093 0.0518578 Force max component initial, final = 0.372649 0.0410079 Final line search alpha, max atom move = 0.0304819 0.00125 Iterations, force evaluations = 116 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22792 | 0.22792 | 0.22792 | 0.0 | 64.93 Neigh | 0.069186 | 0.069186 | 0.069186 | 0.0 | 19.71 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 2.97 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.08 Other | | 0.04319 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 176 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 : 6093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6093 -234.05934 -234.05934 -63.385788 29.64826 -6.688925 -213.1167 -234.05934 0 6100 -234.06125 -234.06125 -26.345404 -22.789724 -85.595791 29.349303 -234.06125 0 6116 -234.06185 -234.06185 12.435231 17.317136 -6.1860777 26.174635 -234.06185 0 Loop time of 0.045948 on 1 procs for 23 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.05933908 -234.061850284 -234.061850284 Force two-norm initial, final = 0.486447 0.075318 Force max component initial, final = 0.468731 0.0575871 Final line search alpha, max atom move = 1.81695e-06 1.04633e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031158 | 0.031158 | 0.031158 | 0.0 | 67.81 Neigh | 0.010105 | 0.010105 | 0.010105 | 0.0 | 21.99 Comm | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 3.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.10 Other | | 0.003006 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 6116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6116 -234.09811 -234.09811 -70.93837 19.50238 -19.54606 -212.77143 -234.09811 0 6170 -234.10389 -234.10389 6.1462438 1.3905838 5.108058 11.94009 -234.10389 0 Loop time of 0.072535 on 1 procs for 54 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.098113949 -234.103890631 -234.103890631 Force two-norm initial, final = 0.485983 0.0329722 Force max component initial, final = 0.467849 0.026261 Final line search alpha, max atom move = 9.05981e-06 2.3792e-07 Iterations, force evaluations = 54 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047559 | 0.047559 | 0.047559 | 0.0 | 65.57 Neigh | 0.017978 | 0.017978 | 0.017978 | 0.0 | 24.79 Comm | 0.0026305 | 0.0026305 | 0.0026305 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.004303 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 6170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6170 -234.14228 -234.14228 -86.348114 -11.021215 -6.429294 -241.59383 -234.14228 0 6190 -234.14657 -234.14657 15.324346 4.8571197 -0.34187767 41.457795 -234.14657 0 Loop time of 0.0745802 on 1 procs for 20 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.142278474 -234.146567687 -234.146567687 Force two-norm initial, final = 0.545471 0.0958004 Force max component initial, final = 0.531062 0.0911642 Final line search alpha, max atom move = 1.29284e-06 1.17861e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059056 | 0.059056 | 0.059056 | 0.0 | 79.18 Neigh | 0.010467 | 0.010467 | 0.010467 | 0.0 | 14.03 Comm | 0.001682 | 0.001682 | 0.001682 | 0.0 | 2.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.003335 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 6190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6190 -234.18421 -234.18421 -79.817776 -26.340764 -6.0275783 -207.08499 -234.18421 0 6200 -234.18707 -234.18707 -23.934838 -108.54554 -17.953314 54.694336 -234.18707 0 6277 -234.19208 -234.19208 14.855423 13.260322 7.8719714 23.433976 -234.19208 0 Loop time of 0.288727 on 1 procs for 87 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184208574 -234.192075524 -234.192075524 Force two-norm initial, final = 0.474503 0.0716019 Force max component initial, final = 0.455055 0.0515082 Final line search alpha, max atom move = 1.4812e-06 7.62939e-08 Iterations, force evaluations = 87 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22998 | 0.22998 | 0.22998 | 0.0 | 79.65 Neigh | 0.043348 | 0.043348 | 0.043348 | 0.0 | 15.01 Comm | 0.005475 | 0.005475 | 0.005475 | 0.0 | 1.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Other | | 0.009789 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 84 Dangerous builds = 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 : 6277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6277 -234.22722 -234.22722 -78.404707 -38.666136 11.748779 -208.29676 -234.22722 0 6300 -234.23124 -234.23124 -43.245018 -49.943497 -23.3659 -56.425656 -234.23124 0 6364 -234.23274 -234.23274 4.5572066 -6.0525806 6.0207257 13.703475 -234.23274 0 Loop time of 0.179895 on 1 procs for 87 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22721696 -234.23273893 -234.23273893 Force two-norm initial, final = 0.485823 0.0370376 Force max component initial, final = 0.457573 0.030112 Final line search alpha, max atom move = 5.06735e-06 1.52588e-07 Iterations, force evaluations = 87 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10446 | 0.10446 | 0.10446 | 0.0 | 58.07 Neigh | 0.043335 | 0.043335 | 0.043335 | 0.0 | 24.09 Comm | 0.0058982 | 0.0058982 | 0.0058982 | 0.0 | 3.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.08 Other | | 0.02604 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 98 Dangerous builds = 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 : 6364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6364 -234.2632 -234.2632 -80.382712 -78.281937 23.473497 -186.3397 -234.2632 0 6385 -234.26525 -234.26525 9.4962499 8.4776832 10.090198 9.9208681 -234.26525 0 Loop time of 0.0407469 on 1 procs for 21 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26319941 -234.265249076 -234.265249076 Force two-norm initial, final = 0.457736 0.0433346 Force max component initial, final = 0.409229 0.0221489 Final line search alpha, max atom move = 3.4446e-06 7.62939e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028177 | 0.028177 | 0.028177 | 0.0 | 69.15 Neigh | 0.0083466 | 0.0083466 | 0.0083466 | 0.0 | 20.48 Comm | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.00277 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 6385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6385 -234.28645 -234.28645 -56.020414 -77.076981 43.314201 -134.29846 -234.28645 0 6400 -234.28739 -234.28739 100.28036 77.897539 164.78409 58.159443 -234.28739 0 6453 -234.28893 -234.28893 2.8036907 -11.942704 0.5963888 19.757387 -234.28893 0 Loop time of 0.119496 on 1 procs for 68 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 = -234.286446992 -234.288934535 -234.288934535 Force two-norm initial, final = 0.357894 0.0518738 Force max component initial, final = 0.294869 0.0433898 Final line search alpha, max atom move = 3.71464e-06 1.61177e-07 Iterations, force evaluations = 68 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076138 | 0.076138 | 0.076138 | 0.0 | 63.72 Neigh | 0.030372 | 0.030372 | 0.030372 | 0.0 | 25.42 Comm | 0.0045218 | 0.0045218 | 0.0045218 | 0.0 | 3.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.08 Other | | 0.00835 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 6453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6453 -234.29916 -234.29916 -35.662142 -100.88219 51.438767 -57.542999 -234.29916 0 6466 -234.29949 -234.29949 9.6945152 9.539455 12.212148 7.331943 -234.29949 0 Loop time of 0.033025 on 1 procs for 13 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.299161327 -234.299491303 -234.299491303 Force two-norm initial, final = 0.281856 0.0410472 Force max component initial, final = 0.221465 0.0267976 Final line search alpha, max atom move = 4.20536e-06 1.12694e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025426 | 0.025426 | 0.025426 | 0.0 | 76.99 Neigh | 0.0038297 | 0.0038297 | 0.0038297 | 0.0 | 11.60 Comm | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.12 Other | | 0.002692 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 6466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6466 -234.29861 -234.29861 2.6451267 -69.213632 77.659044 -0.51003202 -234.29861 0 6477 -234.29875 -234.29875 2.3740544 7.4388843 -0.5701895 0.25346847 -234.29875 0 Loop time of 0.0303371 on 1 procs for 11 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298609693 -234.298749317 -234.298749317 Force two-norm initial, final = 0.229075 0.020662 Force max component initial, final = 0.170465 0.0163344 Final line search alpha, max atom move = 2.01257e-05 3.2874e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021781 | 0.021781 | 0.021781 | 0.0 | 71.80 Neigh | 0.0055048 | 0.0055048 | 0.0055048 | 0.0 | 18.15 Comm | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.00202 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 6477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6477 -234.28784 -234.28784 38.560904 22.158346 18.7475 74.776867 -234.28784 0 6500 -234.28804 -234.28804 -7.2568131 -26.698275 -2.9218992 7.8497351 -234.28804 0 6508 -234.28809 -234.28809 24.509489 48.565207 3.4636537 21.499607 -234.28809 0 Loop time of 0.117145 on 1 procs for 31 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287839129 -234.288093014 -234.288093014 Force two-norm initial, final = 0.179106 0.117073 Force max component initial, final = 0.164139 0.106622 Final line search alpha, max atom move = 7.04503e-07 7.51157e-08 Iterations, force evaluations = 31 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079364 | 0.079364 | 0.079364 | 0.0 | 67.75 Neigh | 0.031053 | 0.031053 | 0.031053 | 0.0 | 26.51 Comm | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 1.96 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.05 Other | | 0.004359 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 36 Dangerous builds = 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 : 6508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6508 -234.27573 -234.27573 49.99778 -10.941505 75.656788 85.278057 -234.27573 0 6511 -234.27573 -234.27573 21.337869 -32.168913 44.802295 51.380226 -234.27573 0 Loop time of 0.057143 on 1 procs for 3 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275725196 -234.275730274 -234.275730274 Force two-norm initial, final = 0.253899 0.169242 Force max component initial, final = 0.187196 0.112789 Final line search alpha, max atom move = 3.38217e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051653 | 0.051653 | 0.051653 | 0.0 | 90.39 Neigh | 0.0024893 | 0.0024893 | 0.0024893 | 0.0 | 4.36 Comm | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.002158 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 6511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6511 -234.2584 -234.2584 69.599359 -74.270637 122.61467 160.45405 -234.2584 0 6536 -234.25987 -234.25987 5.3053442 11.03093 -14.337332 19.222434 -234.25987 0 Loop time of 0.104777 on 1 procs for 25 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258404532 -234.259867668 -234.259867668 Force two-norm initial, final = 0.480393 0.0601016 Force max component initial, final = 0.352238 0.0421927 Final line search alpha, max atom move = 1.70649e-06 7.20014e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084394 | 0.084394 | 0.084394 | 0.0 | 80.55 Neigh | 0.011947 | 0.011947 | 0.011947 | 0.0 | 11.40 Comm | 0.0052364 | 0.0052364 | 0.0052364 | 0.0 | 5.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.05 Other | | 0.00315 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6536 -234.24273 -234.24273 65.657701 -12.239429 58.833536 150.379 -234.24273 0 6556 -234.24347 -234.24347 7.9052212 10.837705 9.0386267 3.8393323 -234.24347 0 Loop time of 0.063647 on 1 procs for 20 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24272526 -234.243474698 -234.243474698 Force two-norm initial, final = 0.35981 0.0374143 Force max component initial, final = 0.330173 0.0238039 Final line search alpha, max atom move = 5.57818e-06 1.32783e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048497 | 0.048497 | 0.048497 | 0.0 | 76.20 Neigh | 0.0099337 | 0.0099337 | 0.0099337 | 0.0 | 15.61 Comm | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.20 Other | | 0.003422 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 6556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6556 -234.22797 -234.22797 74.141051 1.5449283 75.489858 145.38837 -234.22797 0 6592 -234.22961 -234.22961 8.9542918 21.306345 -11.457622 17.014151 -234.22961 0 Loop time of 0.0712209 on 1 procs for 36 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22797478 -234.229611482 -234.229611482 Force two-norm initial, final = 0.368457 0.0661031 Force max component initial, final = 0.31926 0.046804 Final line search alpha, max atom move = 1.63007e-06 7.62939e-08 Iterations, force evaluations = 36 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043907 | 0.043907 | 0.043907 | 0.0 | 61.65 Neigh | 0.019891 | 0.019891 | 0.019891 | 0.0 | 27.93 Comm | 0.0027137 | 0.0027137 | 0.0027137 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.00465 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 46 Dangerous builds = 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 : 6592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6592 -234.21808 -234.21808 74.201179 26.546216 42.860733 153.19659 -234.21808 0 6600 -234.21873 -234.21873 26.263324 10.935983 -5.7624613 73.616449 -234.21873 0 6627 -234.21926 -234.21926 2.1315637 1.2626844 1.6350479 3.496959 -234.21926 0 Loop time of 0.074141 on 1 procs for 35 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218080299 -234.219260535 -234.219260535 Force two-norm initial, final = 0.360178 0.0171246 Force max component initial, final = 0.336462 0.00767938 Final line search alpha, max atom move = 3.05176e-05 2.34356e-07 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050095 | 0.050095 | 0.050095 | 0.0 | 67.57 Neigh | 0.015555 | 0.015555 | 0.015555 | 0.0 | 20.98 Comm | 0.0035348 | 0.0035348 | 0.0035348 | 0.0 | 4.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004884 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 6627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6627 -234.21209 -234.21209 60.330698 17.92787 41.744018 121.32021 -234.21209 0 6663 -234.21253 -234.21253 4.2462168 10.483662 -2.9514464 5.2064347 -234.21253 0 Loop time of 0.089689 on 1 procs for 36 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212087109 -234.212531763 -234.212531763 Force two-norm initial, final = 0.289162 0.0282458 Force max component initial, final = 0.266502 0.0230345 Final line search alpha, max atom move = 1.32486e-05 3.05176e-07 Iterations, force evaluations = 36 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070084 | 0.070084 | 0.070084 | 0.0 | 78.14 Neigh | 0.0094211 | 0.0094211 | 0.0094211 | 0.0 | 10.50 Comm | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.10 Other | | 0.007229 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 6663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6663 -234.20864 -234.20864 49.048958 29.900102 22.635529 94.611243 -234.20864 0 6689 -234.20913 -234.20913 5.6898763 6.8029196 -4.5820748 14.848784 -234.20913 0 Loop time of 0.0578158 on 1 procs for 26 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.208638018 -234.209127147 -234.209127147 Force two-norm initial, final = 0.22705 0.0397477 Force max component initial, final = 0.207859 0.0326214 Final line search alpha, max atom move = 4.79677e-06 1.56477e-07 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039663 | 0.039663 | 0.039663 | 0.0 | 68.60 Neigh | 0.011853 | 0.011853 | 0.011853 | 0.0 | 20.50 Comm | 0.0019965 | 0.0019965 | 0.0019965 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.14 Other | | 0.004224 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 6689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6689 -234.20805 -234.20805 28.377981 17.630179 5.5519319 61.951831 -234.20805 0 6691 -234.20806 -234.20806 24.893038 14.482127 2.637579 57.559408 -234.20806 0 Loop time of 0.021749 on 1 procs for 2 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.208054549 -234.208055373 -234.208055373 Force two-norm initial, final = 0.143296 0.131895 Force max component initial, final = 0.136122 0.126471 Final line search alpha, max atom move = 6.03251e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017249 | 0.017249 | 0.017249 | 0.0 | 79.31 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 9.17 Comm | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001812 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 6691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6691 -234.20913 -234.20913 22.289971 11.137225 -2.4491193 58.181809 -234.20913 0 6700 -234.20927 -234.20927 36.567543 30.686566 43.502086 35.513977 -234.20927 0 6703 -234.20927 -234.20927 3.9698736 3.5178839 4.500999 3.890738 -234.20927 0 Loop time of 0.035569 on 1 procs for 12 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209132441 -234.209272612 -234.209272612 Force two-norm initial, final = 0.131513 0.023803 Force max component initial, final = 0.127839 0.00989106 Final line search alpha, max atom move = 1.52588e-05 1.50926e-07 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024943 | 0.024943 | 0.024943 | 0.0 | 70.13 Neigh | 0.0068278 | 0.0068278 | 0.0068278 | 0.0 | 19.20 Comm | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 3.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002499 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 6703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6703 -234.21249 -234.21249 -20.521194 -9.1409624 -15.226348 -37.196271 -234.21249 0 6721 -234.21267 -234.21267 15.753869 11.525725 20.524927 15.210955 -234.21267 0 Loop time of 0.0348101 on 1 procs for 18 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.2124895 -234.212673955 -234.212673955 Force two-norm initial, final = 0.0944381 0.0628961 Force max component initial, final = 0.0817328 0.0450969 Final line search alpha, max atom move = 2.03725e-06 9.18735e-08 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023135 | 0.023135 | 0.023135 | 0.0 | 66.46 Neigh | 0.0082078 | 0.0082078 | 0.0082078 | 0.0 | 23.58 Comm | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002201 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 22 Dangerous builds = 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 : 6721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6721 -234.21853 -234.21853 -23.128608 0.025208387 -13.023749 -56.387284 -234.21853 0 6732 -234.21871 -234.21871 8.1252139 9.8402483 4.0152427 10.520151 -234.21871 0 Loop time of 0.028656 on 1 procs for 11 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218534604 -234.218708489 -234.218708489 Force two-norm initial, final = 0.13163 0.03576 Force max component initial, final = 0.123891 0.0231157 Final line search alpha, max atom move = 6.60106e-06 1.52588e-07 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021668 | 0.021668 | 0.021668 | 0.0 | 75.61 Neigh | 0.0039661 | 0.0039661 | 0.0039661 | 0.0 | 13.84 Comm | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002045 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 6732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6732 -234.22724 -234.22724 -37.429758 7.3310061 -41.007302 -78.612979 -234.22724 0 6743 -234.22788 -234.22788 0.80114961 -3.7652957 13.463802 -7.295057 -234.22788 0 Loop time of 0.061352 on 1 procs for 11 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.227239766 -234.227875038 -234.227875038 Force two-norm initial, final = 0.20431 0.0397741 Force max component initial, final = 0.17271 0.0295792 Final line search alpha, max atom move = 4.86278e-06 1.43837e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05391 | 0.05391 | 0.05391 | 0.0 | 87.87 Neigh | 0.0035031 | 0.0035031 | 0.0035031 | 0.0 | 5.71 Comm | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.05 Other | | 0.002869 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 7 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 : 6743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6743 -234.23933 -234.23933 -47.553873 4.3276995 -41.308588 -105.68073 -234.23933 0 6756 -234.24009 -234.24009 14.265855 10.842409 19.158532 12.796626 -234.24009 0 Loop time of 0.0472929 on 1 procs for 13 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239327122 -234.240094356 -234.240094356 Force two-norm initial, final = 0.256419 0.0607422 Force max component initial, final = 0.232153 0.0420816 Final line search alpha, max atom move = 2.09568e-06 8.81895e-08 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037654 | 0.037654 | 0.037654 | 0.0 | 79.62 Neigh | 0.006449 | 0.006449 | 0.006449 | 0.0 | 13.64 Comm | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Other | | 0.002057 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 6756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6756 -234.25362 -234.25362 -32.926153 29.055667 -42.414157 -85.41997 -234.25362 0 6768 -234.25449 -234.25449 24.495175 4.3448719 17.762992 51.377659 -234.25449 0 Loop time of 0.0797019 on 1 procs for 12 steps with 116 atoms 35.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253615116 -234.254490909 -234.254490909 Force two-norm initial, final = 0.226728 0.123241 Force max component initial, final = 0.187616 0.112862 Final line search alpha, max atom move = 5.75574e-07 6.49605e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052387 | 0.052387 | 0.052387 | 0.0 | 65.73 Neigh | 0.0039506 | 0.0039506 | 0.0039506 | 0.0 | 4.96 Comm | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.03 Other | | 0.02236 | | | 28.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 6768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6768 -234.26849 -234.26849 -15.597291 35.574515 -47.513632 -34.852755 -234.26849 0 6780 -234.26912 -234.26912 9.1863525 16.458448 -1.054023 12.154632 -234.26912 0 Loop time of 0.0543659 on 1 procs for 12 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26848612 -234.269116058 -234.269116058 Force two-norm initial, final = 0.157368 0.0516964 Force max component initial, final = 0.104343 0.0361362 Final line search alpha, max atom move = 4.22258e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020583 | 0.020583 | 0.020583 | 0.0 | 37.86 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 34.55 Comm | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.01408 | | | 25.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 6780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6780 -234.28035 -234.28035 -14.97994 64.996417 -64.559133 -45.377104 -234.28035 0 6800 -234.28096 -234.28096 -2.1868589 -27.505255 -13.605381 34.550059 -234.28096 0 6802 -234.28096 -234.28096 7.5681948 5.3717709 9.1706661 8.1621473 -234.28096 0 Loop time of 0.0973611 on 1 procs for 22 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.280353497 -234.280962455 -234.280962455 Force two-norm initial, final = 0.226656 0.0343886 Force max component initial, final = 0.142726 0.0201422 Final line search alpha, max atom move = 6.41671e-06 1.29247e-07 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085067 | 0.085067 | 0.085067 | 0.0 | 87.37 Neigh | 0.0074801 | 0.0074801 | 0.0074801 | 0.0 | 7.68 Comm | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 1.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.05 Other | | 0.003248 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 6802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -234.28568 -234.28568 6.1708679 70.801003 -47.375415 -4.9129843 -234.28568 0 6806 -234.28571 -234.28571 15.048727 26.18211 18.016357 0.94771322 -234.28571 0 Loop time of 0.023725 on 1 procs for 4 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.28568122 -234.28571322 -234.28571322 Force two-norm initial, final = 0.188754 0.0732933 Force max component initial, final = 0.155463 0.0574754 Final line search alpha, max atom move = 1.6171e-06 9.29432e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019984 | 0.019984 | 0.019984 | 0.0 | 84.23 Neigh | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 4.21 Comm | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.002079 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6806 -234.28064 -234.28064 39.33343 101.6713 -27.477523 43.806511 -234.28064 0 6829 -234.2808 -234.2808 4.8364359 6.3111749 3.6897289 4.508404 -234.2808 0 Loop time of 0.046164 on 1 procs for 23 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.280639746 -234.280804713 -234.280804713 Force two-norm initial, final = 0.250803 0.0213928 Force max component initial, final = 0.223243 0.0138545 Final line search alpha, max atom move = 2.20271e-05 3.05176e-07 Iterations, force evaluations = 23 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033484 | 0.033484 | 0.033484 | 0.0 | 72.53 Neigh | 0.0077336 | 0.0077336 | 0.0077336 | 0.0 | 16.75 Comm | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003402 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 6829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6829 -234.26359 -234.26359 54.364027 82.613881 -29.459177 109.93738 -234.26359 0 6847 -234.26418 -234.26418 7.4526785 0.055676174 15.031319 7.2710403 -234.26418 0 Loop time of 0.042042 on 1 procs for 18 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263592717 -234.264183782 -234.264183782 Force two-norm initial, final = 0.314034 0.0374609 Force max component initial, final = 0.241412 0.0330209 Final line search alpha, max atom move = 4.62095e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028851 | 0.028851 | 0.028851 | 0.0 | 68.62 Neigh | 0.0087712 | 0.0087712 | 0.0087712 | 0.0 | 20.86 Comm | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002948 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 6847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6847 -234.23502 -234.23502 78.322518 65.804131 -4.3352075 173.49863 -234.23502 0 6890 -234.23679 -234.23679 12.114344 -6.3834522 23.480173 19.24631 -234.23679 0 Loop time of 0.07322 on 1 procs for 43 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235016477 -234.236791327 -234.236791327 Force two-norm initial, final = 0.417812 0.0692938 Force max component initial, final = 0.38103 0.0515861 Final line search alpha, max atom move = 1.35959e-06 7.01359e-08 Iterations, force evaluations = 43 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050498 | 0.050498 | 0.050498 | 0.0 | 68.97 Neigh | 0.015057 | 0.015057 | 0.015057 | 0.0 | 20.56 Comm | 0.0025578 | 0.0025578 | 0.0025578 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.00505 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 38 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 : 6890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890 -234.19833 -234.19833 97.73059 41.297789 16.956332 234.93765 -234.19833 0 6900 -234.2004 -234.2004 5.7754324 9.1192646 12.209354 -4.0023214 -234.2004 0 6934 -234.20108 -234.20108 17.817244 18.289514 17.702227 17.45999 -234.20108 0 Loop time of 0.0806291 on 1 procs for 44 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.198326188 -234.201078264 -234.201078264 Force two-norm initial, final = 0.538386 0.0682359 Force max component initial, final = 0.516046 0.0401886 Final line search alpha, max atom move = 1.53056e-06 6.1511e-08 Iterations, force evaluations = 44 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053051 | 0.053051 | 0.053051 | 0.0 | 65.80 Neigh | 0.018961 | 0.018961 | 0.018961 | 0.0 | 23.52 Comm | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 3.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.10 Other | | 0.005509 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 6934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6934 -234.15669 -234.15669 110.57174 44.409055 20.684912 266.62125 -234.15669 0 6953 -234.15962 -234.15962 4.0679024 12.218307 3.8490882 -3.8636881 -234.15962 0 Loop time of 0.0458341 on 1 procs for 19 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.156692647 -234.159616486 -234.159616486 Force two-norm initial, final = 0.609168 0.0378287 Force max component initial, final = 0.585764 0.0268561 Final line search alpha, max atom move = 5.68168e-06 1.52588e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030343 | 0.030343 | 0.030343 | 0.0 | 66.20 Neigh | 0.010666 | 0.010666 | 0.010666 | 0.0 | 23.27 Comm | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003133 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 24 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 : 6953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6953 -234.11162 -234.11162 99.124517 18.065166 13.675981 265.6324 -234.11162 0 7000 -234.1172 -234.1172 -28.184483 -25.299107 -30.38207 -28.872274 -234.1172 0 7022 -234.11771 -234.11771 10.09961 24.044543 8.4825329 -2.2282466 -234.11771 0 Loop time of 0.101011 on 1 procs for 69 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.111624589 -234.117714133 -234.117714133 Force two-norm initial, final = 0.602967 0.0721784 Force max component initial, final = 0.583754 0.0528693 Final line search alpha, max atom move = 1.43125e-06 7.56692e-08 Iterations, force evaluations = 69 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067931 | 0.067931 | 0.067931 | 0.0 | 67.25 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 22.40 Comm | 0.003633 | 0.003633 | 0.003633 | 0.0 | 3.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.09 Other | | 0.006704 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 56 Dangerous builds = 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 : 7022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7022 -234.07281 -234.07281 96.979131 14.238174 21.321719 255.3775 -234.07281 0 7047 -234.07533 -234.07533 13.761139 13.57853 13.794379 13.910506 -234.07533 0 Loop time of 0.050463 on 1 procs for 25 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.072814736 -234.0753276 -234.0753276 Force two-norm initial, final = 0.572974 0.061512 Force max component initial, final = 0.561373 0.0305704 Final line search alpha, max atom move = 1.76227e-06 5.38733e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034364 | 0.034364 | 0.034364 | 0.0 | 68.10 Neigh | 0.011095 | 0.011095 | 0.011095 | 0.0 | 21.99 Comm | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003184 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 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 : 7047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7047 -234.03176 -234.03176 94.376187 -5.7150917 26.98935 261.8543 -234.03176 0 7100 -234.03585 -234.03585 -5.0921248 -16.779619 4.1383057 -2.6350616 -234.03585 0 7120 -234.03611 -234.03611 2.0078889 5.2454256 -1.9386407 2.7168817 -234.03611 0 Loop time of 0.118614 on 1 procs for 73 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.031758778 -234.03610929 -234.03610929 Force two-norm initial, final = 0.588985 0.0198501 Force max component initial, final = 0.575751 0.0115394 Final line search alpha, max atom move = 3.05176e-05 3.52153e-07 Iterations, force evaluations = 73 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074807 | 0.074807 | 0.074807 | 0.0 | 63.07 Neigh | 0.031632 | 0.031632 | 0.031632 | 0.0 | 26.67 Comm | 0.0043957 | 0.0043957 | 0.0043957 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.09 Other | | 0.007658 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7120 -233.99636 -233.99636 74.202766 -15.103083 9.4608176 228.25056 -233.99636 0 7200 -233.99969 -233.99969 1.3043918 12.895891 -20.601286 11.61857 -233.99969 0 7220 -234.00001 -234.00001 0.46956728 10.144486 -1.0348708 -7.7009134 -234.00001 0 Loop time of 0.172909 on 1 procs for 100 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.996364593 -234.000011057 -234.000011057 Force two-norm initial, final = 0.516366 0.0310933 Force max component initial, final = 0.501999 0.0223214 Final line search alpha, max atom move = 7.62939e-06 1.70299e-07 Iterations, force evaluations = 100 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.113 | 0.113 | 0.113 | 0.0 | 65.35 Neigh | 0.041755 | 0.041755 | 0.041755 | 0.0 | 24.15 Comm | 0.0062194 | 0.0062194 | 0.0062194 | 0.0 | 3.60 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.08 Other | | 0.01176 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 90 Dangerous builds = 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 : 7220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7220 -233.96567 -233.96567 61.634458 -8.2853441 7.8450468 185.34367 -233.96567 0 7260 -233.96724 -233.96724 -0.36303675 -2.1889144 0.13308531 0.96671883 -233.96724 0 Loop time of 0.068269 on 1 procs for 40 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.96566989 -233.967243565 -233.967243565 Force two-norm initial, final = 0.417119 0.0103128 Force max component initial, final = 0.407731 0.00481686 Final line search alpha, max atom move = 6.10352e-05 2.93998e-07 Iterations, force evaluations = 40 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047548 | 0.047548 | 0.047548 | 0.0 | 69.65 Neigh | 0.01327 | 0.01327 | 0.01327 | 0.0 | 19.44 Comm | 0.0023746 | 0.0023746 | 0.0023746 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.16 Other | | 0.004967 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7260 -233.93768 -233.93768 48.322936 -24.043529 7.2057664 161.80657 -233.93768 0 7300 -233.93898 -233.93898 -17.16666 -7.330685 -16.308302 -27.860992 -233.93898 0 7326 -233.93919 -233.93919 11.347853 10.476456 7.638635 15.928468 -233.93919 0 Loop time of 0.099117 on 1 procs for 66 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.937684422 -233.939194589 -233.939194589 Force two-norm initial, final = 0.367198 0.0472542 Force max component initial, final = 0.356023 0.0350424 Final line search alpha, max atom move = 2.80231e-06 9.81996e-08 Iterations, force evaluations = 66 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06562 | 0.06562 | 0.06562 | 0.0 | 66.20 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 23.52 Comm | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 3.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.07 Other | | 0.006536 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 7326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7326 -233.91497 -233.91497 45.979477 -16.509199 13.315119 141.13251 -233.91497 0 7357 -233.91565 -233.91565 10.252171 6.8641375 8.5868678 15.305508 -233.91565 0 Loop time of 0.103018 on 1 procs for 31 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.914969894 -233.915653906 -233.915653906 Force two-norm initial, final = 0.319506 0.0420511 Force max component initial, final = 0.310577 0.0336768 Final line search alpha, max atom move = 3.62392e-06 1.22042e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070229 | 0.070229 | 0.070229 | 0.0 | 68.17 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 25.76 Comm | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.05 Other | | 0.00422 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 7357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7357 -233.89657 -233.89657 33.206398 -21.494686 12.913103 108.20078 -233.89657 0 7370 -233.89683 -233.89683 2.9826833 7.1362002 -3.7866762 5.5985261 -233.89683 0 Loop time of 0.069515 on 1 procs for 13 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.896567632 -233.896833648 -233.896833648 Force two-norm initial, final = 0.247594 0.0280541 Force max component initial, final = 0.238136 0.0157099 Final line search alpha, max atom move = 9.79954e-06 1.5395e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047433 | 0.047433 | 0.047433 | 0.0 | 68.23 Neigh | 0.0062158 | 0.0062158 | 0.0062158 | 0.0 | 8.94 Comm | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.04 Other | | 0.01466 | | | 21.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7370 -233.8835 -233.8835 17.205434 -15.652015 -0.8389704 68.107287 -233.8835 0 7400 -233.88387 -233.88387 7.306152 -8.7750714 8.0660289 22.627499 -233.88387 0 7431 -233.88417 -233.88417 2.3327645 4.4165335 3.8571669 -1.2754069 -233.88417 0 Loop time of 0.195327 on 1 procs for 61 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.883500933 -233.884171512 -233.884171512 Force two-norm initial, final = 0.156023 0.0149097 Force max component initial, final = 0.149911 0.00972249 Final line search alpha, max atom move = 3.05176e-05 2.96707e-07 Iterations, force evaluations = 61 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081415 | 0.081415 | 0.081415 | 0.0 | 41.68 Neigh | 0.087903 | 0.087903 | 0.087903 | 0.0 | 45.00 Comm | 0.0038486 | 0.0038486 | 0.0038486 | 0.0 | 1.97 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.04 Other | | 0.02206 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 66 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7431 -233.87737 -233.87737 9.2070637 -7.3719437 4.9823059 30.010829 -233.87737 0 7443 -233.87741 -233.87741 4.975637 11.729077 -4.9273175 8.1251519 -233.87741 0 Loop time of 0.071923 on 1 procs for 12 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.877372325 -233.877410142 -233.877410142 Force two-norm initial, final = 0.0706682 0.0341425 Force max component initial, final = 0.0660609 0.025821 Final line search alpha, max atom move = 5.90946e-06 1.52588e-07 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062628 | 0.062628 | 0.062628 | 0.0 | 87.08 Neigh | 0.0062819 | 0.0062819 | 0.0062819 | 0.0 | 8.73 Comm | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.001931 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 7443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7443 -233.87735 -233.87735 5.1620564 12.813096 -5.953645 8.6267185 -233.87735 0 7444 -233.87735 -233.87735 5.1620564 12.813096 -5.953645 8.6267185 -233.87735 0 Loop time of 0.040807 on 1 procs for 1 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.87734643 -233.87734643 -233.87734643 Force two-norm initial, final = 0.0372531 0.0372531 Force max component initial, final = 0.0282053 0.0282053 Final line search alpha, max atom move = 5.40991e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038396 | 0.038396 | 0.038396 | 0.0 | 94.09 Neigh | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 1.53 Comm | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.06 Other | | 0.001313 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 7444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7444 -233.88393 -233.88393 -1.4200024 26.46631 -9.1508208 -21.575496 -233.88393 0 7446 -233.88394 -233.88394 5.3862434 5.3854806 1.4079764 9.365273 -233.88394 0 Loop time of 0.0375872 on 1 procs for 2 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.883933839 -233.88394073 -233.88394073 Force two-norm initial, final = 0.0797522 0.0294564 Force max component initial, final = 0.0582599 0.020617 Final line search alpha, max atom move = 7.52337e-06 1.55109e-07 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033203 | 0.033203 | 0.033203 | 0.0 | 88.34 Neigh | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 5.40 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001717 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7446 -233.89651 -233.89651 -8.266969 28.756226 -3.7099277 -49.847206 -233.89651 0 7457 -233.89677 -233.89677 0.12473173 -1.0769824 -1.065875 2.5170526 -233.89677 0 Loop time of 0.0774171 on 1 procs for 11 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.896511813 -233.896774099 -233.896774099 Force two-norm initial, final = 0.133458 0.013812 Force max component initial, final = 0.109726 0.00554108 Final line search alpha, max atom move = 6.10352e-05 3.382e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05903 | 0.05903 | 0.05903 | 0.0 | 76.25 Neigh | 0.014884 | 0.014884 | 0.014884 | 0.0 | 19.23 Comm | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.04 Other | | 0.002318 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 14 Dangerous builds = 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 : 7457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7457 -233.91459 -233.91459 -21.736815 27.17203 -7.4809002 -84.901577 -233.91459 0 7469 -233.91498 -233.91498 -4.3878127 -10.692241 -5.790695 3.3194983 -233.91498 0 Loop time of 0.0480039 on 1 procs for 12 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.914589897 -233.91497523 -233.91497523 Force two-norm initial, final = 0.201717 0.0330509 Force max component initial, final = 0.186881 0.0235298 Final line search alpha, max atom move = 1.01403e-05 2.386e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036467 | 0.036467 | 0.036467 | 0.0 | 75.97 Neigh | 0.0086038 | 0.0086038 | 0.0086038 | 0.0 | 17.92 Comm | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.05 Other | | 0.001968 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 7469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7469 -233.93711 -233.93711 -36.536553 15.61094 -13.239678 -111.98092 -233.93711 0 7494 -233.93796 -233.93796 8.774166 11.657707 -1.5053539 16.170145 -233.93796 0 Loop time of 0.110023 on 1 procs for 25 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.937113787 -233.937958848 -233.937958848 Force two-norm initial, final = 0.256778 0.0503066 Force max component initial, final = 0.246469 0.0355935 Final line search alpha, max atom move = 4.28695e-06 1.52588e-07 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059018 | 0.059018 | 0.059018 | 0.0 | 53.64 Neigh | 0.024617 | 0.024617 | 0.024617 | 0.0 | 22.37 Comm | 0.022391 | 0.022391 | 0.022391 | 0.0 | 20.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.05 Other | | 0.003941 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 7494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7494 -233.96426 -233.96426 -36.284511 31.672504 -9.9652689 -130.56077 -233.96426 0 7500 -233.96491 -233.96491 -29.606224 -33.165144 -88.161153 32.507626 -233.96491 0 7518 -233.96542 -233.96542 3.0500818 7.2752499 -3.2141364 5.0891318 -233.96542 0 Loop time of 0.066833 on 1 procs for 24 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.964257282 -233.965416561 -233.965416561 Force two-norm initial, final = 0.301591 0.0267981 Force max component initial, final = 0.287317 0.0160053 Final line search alpha, max atom move = 1.41291e-05 2.26141e-07 Iterations, force evaluations = 24 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034516 | 0.034516 | 0.034516 | 0.0 | 51.64 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 20.76 Comm | 0.010405 | 0.010405 | 0.010405 | 0.0 | 15.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.06 Other | | 0.007972 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 29 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 : 7518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7518 -233.99507 -233.99507 -53.644664 21.598618 -12.938353 -169.59426 -233.99507 0 7544 -233.99675 -233.99675 5.6366329 15.350027 -20.647056 22.206927 -233.99675 0 Loop time of 0.04948 on 1 procs for 26 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.995067784 -233.996747562 -233.996747562 Force two-norm initial, final = 0.385136 0.079102 Force max component initial, final = 0.373163 0.0488732 Final line search alpha, max atom move = 1.4655e-06 7.16238e-08 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033078 | 0.033078 | 0.033078 | 0.0 | 66.85 Neigh | 0.011539 | 0.011539 | 0.011539 | 0.0 | 23.32 Comm | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003126 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 7544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7544 -234.0296 -234.0296 -60.589496 28.716185 -32.141874 -178.3428 -234.0296 0 7600 -234.03277 -234.03277 0.37642822 -2.2947258 -1.072683 4.4966934 -234.03277 0 7607 -234.03285 -234.03285 -1.0428704 2.9790141 -3.1199639 -2.9876613 -234.03285 0 Loop time of 0.0943429 on 1 procs for 63 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.029596683 -234.032854108 -234.032854108 Force two-norm initial, final = 0.412321 0.0192218 Force max component initial, final = 0.392329 0.00686249 Final line search alpha, max atom move = 3.05176e-05 2.09426e-07 Iterations, force evaluations = 63 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065442 | 0.065442 | 0.065442 | 0.0 | 69.37 Neigh | 0.019634 | 0.019634 | 0.019634 | 0.0 | 20.81 Comm | 0.0032108 | 0.0032108 | 0.0032108 | 0.0 | 3.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.09 Other | | 0.005955 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 7607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7607 -234.06815 -234.06815 -75.085402 15.187957 -16.02891 -224.41525 -234.06815 0 7636 -234.07135 -234.07135 36.667843 47.569999 30.146231 32.287298 -234.07135 0 Loop time of 0.0584071 on 1 procs for 29 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.068150315 -234.071348859 -234.071348859 Force two-norm initial, final = 0.508063 0.145366 Force max component initial, final = 0.493571 0.104568 Final line search alpha, max atom move = 3.64807e-07 3.8147e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041858 | 0.041858 | 0.041858 | 0.0 | 71.67 Neigh | 0.010332 | 0.010332 | 0.010332 | 0.0 | 17.69 Comm | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.004206 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 7636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7636 -234.10779 -234.10779 -44.849576 51.414412 17.019937 -202.98308 -234.10779 0 7700 -234.11328 -234.11328 -70.923643 -91.00808 -37.842049 -83.9208 -234.11328 0 7711 -234.11343 -234.11343 8.8320435 14.625305 1.2841289 10.586697 -234.11343 0 Loop time of 0.108648 on 1 procs for 75 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.107790666 -234.113425873 -234.113425873 Force two-norm initial, final = 0.479126 0.0428972 Force max component initial, final = 0.44628 0.0321374 Final line search alpha, max atom move = 4.2891e-06 1.37841e-07 Iterations, force evaluations = 75 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074947 | 0.074947 | 0.074947 | 0.0 | 68.98 Neigh | 0.023382 | 0.023382 | 0.023382 | 0.0 | 21.52 Comm | 0.0036654 | 0.0036654 | 0.0036654 | 0.0 | 3.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.08 Other | | 0.006553 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 7711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7711 -234.15128 -234.15128 -81.130898 3.1612755 -9.8491196 -236.70485 -234.15128 0 7764 -234.15647 -234.15647 9.1658757 10.702992 5.6394618 11.155173 -234.15647 0 Loop time of 0.187512 on 1 procs for 53 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.151275254 -234.156470746 -234.156470746 Force two-norm initial, final = 0.535179 0.0447572 Force max component initial, final = 0.520295 0.0245269 Final line search alpha, max atom move = 6.22124e-06 1.52588e-07 Iterations, force evaluations = 53 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12358 | 0.12358 | 0.12358 | 0.0 | 65.90 Neigh | 0.039119 | 0.039119 | 0.039119 | 0.0 | 20.86 Comm | 0.0030866 | 0.0030866 | 0.0030866 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.05 Other | | 0.02164 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 7764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7764 -234.19484 -234.19484 -85.958468 -20.300172 0.40093072 -237.97616 -234.19484 0 7800 -234.19782 -234.19782 7.2642472 33.539601 -41.863016 30.116157 -234.19782 0 7839 -234.19921 -234.19921 0.62196446 0.95079717 1.2124119 -0.29731563 -234.19921 0 Loop time of 0.219905 on 1 procs for 75 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194837647 -234.199209155 -234.199209155 Force two-norm initial, final = 0.536363 0.00891091 Force max component initial, final = 0.522922 0.00266312 Final line search alpha, max atom move = 0.00012207 3.25088e-07 Iterations, force evaluations = 75 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13762 | 0.13762 | 0.13762 | 0.0 | 62.58 Neigh | 0.070036 | 0.070036 | 0.070036 | 0.0 | 31.85 Comm | 0.00418 | 0.00418 | 0.00418 | 0.0 | 1.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.04 Other | | 0.007945 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 66 Dangerous builds = 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 : 7839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7839 -234.23356 -234.23356 -90.276863 -50.457848 5.5587744 -225.93151 -234.23356 0 7900 -234.2365 -234.2365 42.493718 69.553697 101.22162 -43.294163 -234.2365 0 7904 -234.23658 -234.23658 2.4202253 0.98232122 4.3677965 1.9105581 -234.23658 0 Loop time of 0.101518 on 1 procs for 65 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 = -234.233560262 -234.236578937 -234.236578937 Force two-norm initial, final = 0.519654 0.0219527 Force max component initial, final = 0.496321 0.009591 Final line search alpha, max atom move = 1.52588e-05 1.46347e-07 Iterations, force evaluations = 65 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066187 | 0.066187 | 0.066187 | 0.0 | 65.20 Neigh | 0.024646 | 0.024646 | 0.024646 | 0.0 | 24.28 Comm | 0.003751 | 0.003751 | 0.003751 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.09 Other | | 0.006825 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 61 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -234.264 -234.264 -76.715073 -68.483117 21.425177 -183.08728 -234.264 0 7917 -234.26559 -234.26559 18.398659 18.260111 13.258637 23.67723 -234.26559 0 Loop time of 0.0316911 on 1 procs for 13 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263997729 -234.265593782 -234.265593782 Force two-norm initial, final = 0.44138 0.0778568 Force max component initial, final = 0.402096 0.0520112 Final line search alpha, max atom move = 1.79193e-06 9.32003e-08 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02402 | 0.02402 | 0.02402 | 0.0 | 75.79 Neigh | 0.0042319 | 0.0042319 | 0.0042319 | 0.0 | 13.35 Comm | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002402 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 7917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7917 -234.2826 -234.2826 -39.223123 -61.31117 45.105446 -101.46365 -234.2826 0 7962 -234.28484 -234.28484 5.3903618 4.2953925 8.895938 2.9797549 -234.28484 0 Loop time of 0.0770409 on 1 procs for 45 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.282604995 -234.284839111 -234.284839111 Force two-norm initial, final = 0.287419 0.0280539 Force max component initial, final = 0.222781 0.0195253 Final line search alpha, max atom move = 8.35598e-06 1.63153e-07 Iterations, force evaluations = 45 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051007 | 0.051007 | 0.051007 | 0.0 | 66.21 Neigh | 0.01799 | 0.01799 | 0.01799 | 0.0 | 23.35 Comm | 0.0027866 | 0.0027866 | 0.0027866 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.08 Other | | 0.005198 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 43 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 : 7962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7962 -234.29099 -234.29099 -25.557374 -77.783819 57.505602 -56.393905 -234.29099 0 7984 -234.29148 -234.29148 11.178405 11.737076 4.5872592 17.21088 -234.29148 0 Loop time of 0.0493901 on 1 procs for 22 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.290986233 -234.291475255 -234.291475255 Force two-norm initial, final = 0.248701 0.053691 Force max component initial, final = 0.170767 0.0377873 Final line search alpha, max atom move = 3.20314e-06 1.21038e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034713 | 0.034713 | 0.034713 | 0.0 | 70.28 Neigh | 0.0087836 | 0.0087836 | 0.0087836 | 0.0 | 17.78 Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.10 Other | | 0.004237 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 7984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -234.28697 -234.28697 9.8377029 -62.265644 66.995457 24.783295 -234.28697 0 7988 -234.28703 -234.28703 9.6735223 12.302697 8.6561981 8.0616717 -234.28703 0 Loop time of 0.019696 on 1 procs for 4 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.286973708 -234.287029757 -234.287029757 Force two-norm initial, final = 0.209468 0.0446876 Force max component initial, final = 0.147069 0.0270158 Final line search alpha, max atom move = 4.72693e-06 1.27702e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016551 | 0.016551 | 0.016551 | 0.0 | 84.03 Neigh | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 5.14 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001577 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 7988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7988 -234.27372 -234.27372 52.538681 30.015728 28.076008 99.524307 -234.27372 0 8000 -234.27419 -234.27419 3.3748723 9.5402692 -50.499001 51.083349 -234.27419 0 8002 -234.27424 -234.27424 35.482701 46.780751 37.534247 22.133105 -234.27424 0 Loop time of 0.0392351 on 1 procs for 14 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27371882 -234.274240274 -234.274240274 Force two-norm initial, final = 0.240925 0.14078 Force max component initial, final = 0.218476 0.102708 Final line search alpha, max atom move = 3.70973e-07 3.8102e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02811 | 0.02811 | 0.02811 | 0.0 | 71.64 Neigh | 0.0074003 | 0.0074003 | 0.0074003 | 0.0 | 18.86 Comm | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 3.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002403 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 22 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 : 8002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8002 -234.25853 -234.25853 64.523242 -9.3067845 103.52165 99.354856 -234.25853 0 8014 -234.25883 -234.25883 7.5210593 8.2185922 9.2012848 5.1433009 -234.25883 0 Loop time of 0.053905 on 1 procs for 12 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258527116 -234.258829373 -234.258829373 Force two-norm initial, final = 0.318056 0.0351824 Force max component initial, final = 0.227261 0.0201977 Final line search alpha, max atom move = 7.62435e-06 1.53994e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036234 | 0.036234 | 0.036234 | 0.0 | 67.22 Neigh | 0.010015 | 0.010015 | 0.010015 | 0.0 | 18.58 Comm | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.07 Other | | 0.006465 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 8014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8014 -234.2398 -234.2398 55.638321 -30.993147 77.421802 120.48631 -234.2398 0 8039 -234.24058 -234.24058 3.1179297 5.4822431 11.238466 -7.3669198 -234.24058 0 Loop time of 0.108519 on 1 procs for 25 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239795336 -234.240575803 -234.240575803 Force two-norm initial, final = 0.325777 0.0339316 Force max component initial, final = 0.264539 0.0246753 Final line search alpha, max atom move = 6.18384e-06 1.52588e-07 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079481 | 0.079481 | 0.079481 | 0.0 | 73.24 Neigh | 0.023321 | 0.023321 | 0.023321 | 0.0 | 21.49 Comm | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.04 Other | | 0.003709 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8039 -234.22188 -234.22188 62.360265 -18.215039 76.786448 128.50938 -234.22188 0 8071 -234.2229 -234.2229 11.421002 -7.291132 26.514201 15.039936 -234.2229 0 Loop time of 0.120165 on 1 procs for 32 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.221879894 -234.222901764 -234.222901764 Force two-norm initial, final = 0.336934 0.0701364 Force max component initial, final = 0.282192 0.0582273 Final line search alpha, max atom move = 1.31028e-06 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077968 | 0.077968 | 0.077968 | 0.0 | 64.88 Neigh | 0.031192 | 0.031192 | 0.031192 | 0.0 | 25.96 Comm | 0.0020368 | 0.0020368 | 0.0020368 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.05 Other | | 0.008912 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 8071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8071 -234.20694 -234.20694 75.177834 -17.082377 85.573313 157.04257 -234.20694 0 8091 -234.20801 -234.20801 8.5249473 8.8685721 10.876754 5.8295158 -234.20801 0 Loop time of 0.0746899 on 1 procs for 20 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.206944468 -234.208009652 -234.208009652 Force two-norm initial, final = 0.401427 0.0379637 Force max component initial, final = 0.344892 0.0238888 Final line search alpha, max atom move = 4.42358e-06 1.05674e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048961 | 0.048961 | 0.048961 | 0.0 | 65.55 Neigh | 0.02186 | 0.02186 | 0.02186 | 0.0 | 29.27 Comm | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.04 Other | | 0.002376 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 25 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 : 8091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8091 -234.19602 -234.19602 71.562775 12.856482 60.202216 141.62963 -234.19602 0 8100 -234.19689 -234.19689 -11.050335 -1.0799532 -13.710059 -18.360993 -234.19689 0 8125 -234.19763 -234.19763 10.383508 7.7011881 13.470917 9.9784192 -234.19763 0 Loop time of 0.110932 on 1 procs for 34 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.196019629 -234.197634318 -234.197634318 Force two-norm initial, final = 0.34686 0.0417627 Force max component initial, final = 0.311095 0.0295952 Final line search alpha, max atom move = 3.60021e-06 1.06549e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048492 | 0.048492 | 0.048492 | 0.0 | 43.71 Neigh | 0.041505 | 0.041505 | 0.041505 | 0.0 | 37.42 Comm | 0.0019858 | 0.0019858 | 0.0019858 | 0.0 | 1.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.04 Other | | 0.01888 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 40 Dangerous builds = 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 : 8125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8125 -234.1905 -234.1905 65.766549 22.627545 49.80914 124.86296 -234.1905 0 8150 -234.19125 -234.19125 6.2379542 3.7500297 6.9984814 7.9653515 -234.19125 0 Loop time of 0.106797 on 1 procs for 25 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.190497088 -234.191252256 -234.191252256 Force two-norm initial, final = 0.303507 0.0309134 Force max component initial, final = 0.274311 0.0174979 Final line search alpha, max atom move = 6.54029e-06 1.14441e-07 Iterations, force evaluations = 25 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077048 | 0.077048 | 0.077048 | 0.0 | 72.14 Neigh | 0.0089958 | 0.0089958 | 0.0089958 | 0.0 | 8.42 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 16.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.04 Other | | 0.00299 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 8150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8150 -234.18784 -234.18784 47.711372 21.374231 29.933694 91.82619 -234.18784 0 8169 -234.18819 -234.18819 4.5903275 -4.0355235 6.7510522 11.055454 -234.18819 0 Loop time of 0.0744829 on 1 procs for 19 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.187844135 -234.188185531 -234.188185531 Force two-norm initial, final = 0.221748 0.0316043 Force max component initial, final = 0.201764 0.0242904 Final line search alpha, max atom move = 7.62939e-06 1.85321e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040335 | 0.040335 | 0.040335 | 0.0 | 54.15 Neigh | 0.0098109 | 0.0098109 | 0.0098109 | 0.0 | 13.17 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 28.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.002764 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 22 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 : 8169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8169 -234.18736 -234.18736 25.112506 5.6485093 15.653987 54.035023 -234.18736 0 8170 -234.18736 -234.18736 25.112506 5.6485093 15.653987 54.035023 -234.18736 0 Loop time of 0.029072 on 1 procs for 1 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.187361962 -234.187361962 -234.187361962 Force two-norm initial, final = 0.126046 0.126046 Force max component initial, final = 0.11874 0.11874 Final line search alpha, max atom move = 6.42528e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027122 | 0.027122 | 0.027122 | 0.0 | 93.29 Neigh | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 2.22 Comm | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.04 Other | | 0.0009458 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 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 : 8170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8170 -234.18857 -234.18857 21.451543 2.4429937 10.390092 51.521544 -234.18857 0 8171 -234.18857 -234.18857 21.451543 2.4429937 10.390092 51.521544 -234.18857 0 Loop time of 0.0308559 on 1 procs for 1 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.188570649 -234.188570649 -234.188570649 Force two-norm initial, final = 0.116607 0.116607 Force max component initial, final = 0.113217 0.113217 Final line search alpha, max atom move = 6.73874e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012513 | 0.012513 | 0.012513 | 0.0 | 40.55 Neigh | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 2.15 Comm | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.05 Other | | 0.01728 | | | 56.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 8171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8171 -234.19195 -234.19195 -2.8476666 -8.742737 -8.4231428 8.6228799 -234.19195 0 8173 -234.19195 -234.19195 8.7740729 8.3906921 8.158178 9.7733485 -234.19195 0 Loop time of 0.0329061 on 1 procs for 2 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.191949012 -234.191950779 -234.191950779 Force two-norm initial, final = 0.0384056 0.0390569 Force max component initial, final = 0.0192119 0.0214755 Final line search alpha, max atom move = 3.86556e-06 8.30149e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029715 | 0.029715 | 0.029715 | 0.0 | 90.30 Neigh | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 4.02 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Other | | 0.001345 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8173 -234.1978 -234.1978 -28.264944 -0.56877215 -22.42137 -61.804691 -234.1978 0 8190 -234.19836 -234.19836 2.3877539 1.9256284 2.7016086 2.5360247 -234.19836 0 Loop time of 0.0797882 on 1 procs for 17 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197798211 -234.198358214 -234.198358214 Force two-norm initial, final = 0.155569 0.0133345 Force max component initial, final = 0.13581 0.00593596 Final line search alpha, max atom move = 6.10352e-05 3.62302e-07 Iterations, force evaluations = 17 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052732 | 0.052732 | 0.052732 | 0.0 | 66.09 Neigh | 0.0083022 | 0.0083022 | 0.0083022 | 0.0 | 10.41 Comm | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.03 Other | | 0.01736 | | | 21.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 20 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 : 8190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8190 -234.20777 -234.20777 -42.225543 1.7240667 -38.78147 -89.619226 -234.20777 0 8200 -234.2082 -234.2082 1.5715115 -5.1450149 14.759366 -4.8998172 -234.2082 0 8201 -234.2082 -234.2082 1.5715115 -5.1450149 14.759366 -4.8998172 -234.2082 0 Loop time of 0.0521591 on 1 procs for 11 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.207766877 -234.208195396 -234.208195396 Force two-norm initial, final = 0.219761 0.0395704 Force max component initial, final = 0.196913 0.0324284 Final line search alpha, max atom move = 4.49854e-06 1.45881e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04622 | 0.04622 | 0.04622 | 0.0 | 88.61 Neigh | 0.0035417 | 0.0035417 | 0.0035417 | 0.0 | 6.79 Comm | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 1.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.06 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.04 Other | | 0.001597 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 8201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8201 -234.22081 -234.22081 -45.566665 4.9430326 -34.685783 -106.95725 -234.22081 0 8216 -234.22158 -234.22158 29.527535 41.834629 16.645473 30.102504 -234.22158 0 Loop time of 0.0680819 on 1 procs for 15 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.220807471 -234.221581568 -234.221581568 Force two-norm initial, final = 0.254511 0.121093 Force max component initial, final = 0.234981 0.091889 Final line search alpha, max atom move = 5.6613e-07 5.20212e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04172 | 0.04172 | 0.04172 | 0.0 | 61.28 Neigh | 0.0057626 | 0.0057626 | 0.0057626 | 0.0 | 8.46 Comm | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.05 Other | | 0.01937 | | | 28.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 8216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8216 -234.23685 -234.23685 -16.87302 61.678816 -38.725513 -73.572363 -234.23685 0 8250 -234.23792 -234.23792 2.1522427 2.3306483 -4.7546926 8.8807725 -234.23792 0 Loop time of 0.152856 on 1 procs for 34 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236850144 -234.23792475 -234.23792475 Force two-norm initial, final = 0.234758 0.0280497 Force max component initial, final = 0.161605 0.0195099 Final line search alpha, max atom move = 1.13329e-05 2.21103e-07 Iterations, force evaluations = 34 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09903 | 0.09903 | 0.09903 | 0.0 | 64.79 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 18.69 Comm | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.04 Other | | 0.02299 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 8250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8250 -234.25399 -234.25399 -37.774315 33.889664 -62.996903 -84.215705 -234.25399 0 8261 -234.25468 -234.25468 8.1460847 6.6798196 8.9873762 8.7710582 -234.25468 0 Loop time of 0.055831 on 1 procs for 11 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253986227 -234.254679519 -234.254679519 Force two-norm initial, final = 0.249907 0.0391754 Force max component initial, final = 0.184971 0.0197409 Final line search alpha, max atom move = 6.39839e-06 1.2631e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04286 | 0.04286 | 0.04286 | 0.0 | 76.77 Neigh | 0.0094979 | 0.0094979 | 0.0094979 | 0.0 | 17.01 Comm | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.002347 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 8261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8261 -234.26855 -234.26855 -18.115342 52.692513 -48.312782 -58.725758 -234.26855 0 8298 -234.26952 -234.26952 17.799723 4.6458223 15.401834 33.351513 -234.26952 0 Loop time of 0.146706 on 1 procs for 37 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.268547492 -234.26952492 -234.26952492 Force two-norm initial, final = 0.207991 0.0819142 Force max component initial, final = 0.128969 0.0732525 Final line search alpha, max atom move = 1.34134e-06 9.82569e-08 Iterations, force evaluations = 37 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1101 | 0.1101 | 0.1101 | 0.0 | 75.05 Neigh | 0.028614 | 0.028614 | 0.028614 | 0.0 | 19.50 Comm | 0.0027809 | 0.0027809 | 0.0027809 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.05 Other | | 0.005137 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 8298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8298 -234.27757 -234.27757 11.679599 66.029399 -37.55574 6.5651388 -234.27757 0 8300 -234.27757 -234.27757 -4.6073596 -6.4732294 -3.954693 -3.3941562 -234.27757 0 8306 -234.27766 -234.27766 25.161014 45.11517 -7.2098051 37.577677 -234.27766 0 Loop time of 0.0488062 on 1 procs for 8 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.277568137 -234.277659825 -234.277659825 Force two-norm initial, final = 0.168225 0.1305 Force max component initial, final = 0.144995 0.0990523 Final line search alpha, max atom move = 3.43744e-07 3.40486e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045387 | 0.045387 | 0.045387 | 0.0 | 92.99 Neigh | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 1.72 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 1.30 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.001909 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8306 -234.27599 -234.27599 43.152903 114.86907 -50.579284 65.168924 -234.27599 0 8318 -234.27613 -234.27613 -2.3079551 -3.4409737 -3.6973441 0.21445241 -234.27613 0 Loop time of 0.057878 on 1 procs for 12 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275992989 -234.276127324 -234.276127324 Force two-norm initial, final = 0.31143 0.0144247 Force max component initial, final = 0.252234 0.00812253 Final line search alpha, max atom move = 6.10352e-05 4.9576e-07 Iterations, force evaluations = 12 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051902 | 0.051902 | 0.051902 | 0.0 | 89.67 Neigh | 0.0029058 | 0.0029058 | 0.0029058 | 0.0 | 5.02 Comm | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.002119 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 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 : 8318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8318 -234.2627 -234.2627 40.192579 65.760232 -33.919625 88.737129 -234.2627 0 8331 -234.26305 -234.26305 1.0138247 0.14769092 1.4868732 1.40691 -234.26305 0 Loop time of 0.0623741 on 1 procs for 13 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262696965 -234.263051373 -234.263051373 Force two-norm initial, final = 0.257637 0.0147419 Force max component initial, final = 0.194873 0.0043262 Final line search alpha, max atom move = 3.05176e-05 1.32025e-07 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053279 | 0.053279 | 0.053279 | 0.0 | 85.42 Neigh | 0.0054266 | 0.0054266 | 0.0054266 | 0.0 | 8.70 Comm | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.06 Other | | 0.00253 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 8331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8331 -234.23758 -234.23758 65.384056 60.538098 -14.998601 150.61267 -234.23758 0 8355 -234.23881 -234.23881 7.1303784 0.49277501 14.021397 6.8769632 -234.23881 0 Loop time of 0.0896609 on 1 procs for 24 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237584868 -234.238810573 -234.238810573 Force two-norm initial, final = 0.366033 0.0371651 Force max component initial, final = 0.330788 0.0308064 Final line search alpha, max atom move = 7.49092e-06 2.30769e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078206 | 0.078206 | 0.078206 | 0.0 | 87.22 Neigh | 0.0072703 | 0.0072703 | 0.0072703 | 0.0 | 8.11 Comm | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.04 Other | | 0.00279 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 22 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 : 8355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8355 -234.2029 -234.2029 88.192739 45.115508 9.9232796 209.53943 -234.2029 0 8400 -234.20573 -234.20573 -58.488582 -48.16745 -78.752928 -48.545368 -234.20573 0 8450 -234.2059 -234.2059 1.9338985 2.2954657 0.71844609 2.7877838 -234.2059 0 Loop time of 0.21569 on 1 procs for 95 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202901923 -234.205897952 -234.205897952 Force two-norm initial, final = 0.485464 0.00891105 Force max component initial, final = 0.460274 0.00612252 Final line search alpha, max atom move = 0.00012207 7.47378e-07 Iterations, force evaluations = 95 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12548 | 0.12548 | 0.12548 | 0.0 | 58.18 Neigh | 0.075207 | 0.075207 | 0.075207 | 0.0 | 34.87 Comm | 0.0059414 | 0.0059414 | 0.0059414 | 0.0 | 2.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.05 Other | | 0.008927 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 110 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 : 8450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8450 -234.16408 -234.16408 90.047919 26.275277 5.7372902 238.13119 -234.16408 0 8468 -234.1667 -234.1667 6.5954401 1.2971685 11.456129 7.0330225 -234.1667 0 Loop time of 0.0350101 on 1 procs for 18 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164082742 -234.166698201 -234.166698201 Force two-norm initial, final = 0.540428 0.0356339 Force max component initial, final = 0.523197 0.0251792 Final line search alpha, max atom move = 6.06007e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023049 | 0.023049 | 0.023049 | 0.0 | 65.83 Neigh | 0.0087793 | 0.0087793 | 0.0087793 | 0.0 | 25.08 Comm | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.001973 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8468 -234.12049 -234.12049 97.304466 4.9290073 22.408455 264.57593 -234.12049 0 8486 -234.1243 -234.1243 3.0541414 8.1529367 -0.58245585 1.5919435 -234.1243 0 Loop time of 0.0336201 on 1 procs for 18 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.120494314 -234.124302973 -234.124302973 Force two-norm initial, final = 0.600507 0.0362838 Force max component initial, final = 0.581427 0.0179262 Final line search alpha, max atom move = 8.51199e-06 1.52588e-07 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023853 | 0.023853 | 0.023853 | 0.0 | 70.95 Neigh | 0.006552 | 0.006552 | 0.006552 | 0.0 | 19.49 Comm | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002074 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 8486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8486 -234.07695 -234.07695 90.233074 -5.4331086 13.006877 263.12545 -234.07695 0 8500 -234.08121 -234.08121 -170.6675 -82.642267 -247.14344 -182.21678 -234.08121 0 8528 -234.08331 -234.08331 5.3916529 16.74253 6.9146451 -7.4822161 -234.08331 0 Loop time of 0.0682139 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.076945165 -234.083310381 -234.083310381 Force two-norm initial, final = 0.597822 0.0490412 Force max component initial, final = 0.578386 0.0368218 Final line search alpha, max atom move = 2.78616e-06 1.02591e-07 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047602 | 0.047602 | 0.047602 | 0.0 | 69.78 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 20.27 Comm | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 3.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.09 Other | | 0.00443 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 8528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8528 -234.03904 -234.03904 84.298801 -5.4873971 20.565367 237.81843 -234.03904 0 8565 -234.04296 -234.04296 4.3183086 2.9297836 -0.62369378 10.648836 -234.04296 0 Loop time of 0.0673919 on 1 procs for 37 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.039037361 -234.04295759 -234.04295759 Force two-norm initial, final = 0.542217 0.0332504 Force max component initial, final = 0.522886 0.0234093 Final line search alpha, max atom move = 9.09453e-06 2.12897e-07 Iterations, force evaluations = 37 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042253 | 0.042253 | 0.042253 | 0.0 | 62.70 Neigh | 0.018384 | 0.018384 | 0.018384 | 0.0 | 27.28 Comm | 0.0025744 | 0.0025744 | 0.0025744 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.00413 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 48 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 : 8565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8565 -234.00265 -234.00265 75.863993 -18.975114 12.142531 234.42456 -234.00265 0 8600 -234.00581 -234.00581 -3.4459005 -31.283327 24.003968 -3.0583421 -234.00581 0 8627 -234.00688 -234.00688 16.354423 17.607585 12.493873 18.961811 -234.00688 0 Loop time of 0.100256 on 1 procs for 62 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.002651179 -234.006878715 -234.006878715 Force two-norm initial, final = 0.52767 0.0718223 Force max component initial, final = 0.515551 0.0416918 Final line search alpha, max atom move = 2.14412e-06 8.9392e-08 Iterations, force evaluations = 62 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066064 | 0.066064 | 0.066064 | 0.0 | 65.90 Neigh | 0.024161 | 0.024161 | 0.024161 | 0.0 | 24.10 Comm | 0.0035653 | 0.0035653 | 0.0035653 | 0.0 | 3.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.08 Other | | 0.00636 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 8627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8627 -233.97194 -233.97194 79.84073 -0.54972953 24.482204 215.58972 -233.97194 0 8654 -233.97393 -233.97393 13.429753 13.501569 9.1025584 17.685131 -233.97393 0 Loop time of 0.0552859 on 1 procs for 27 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.971940213 -233.973928949 -233.973928949 Force two-norm initial, final = 0.488703 0.0564607 Force max component initial, final = 0.474222 0.0388947 Final line search alpha, max atom move = 2.46799e-06 9.59918e-08 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036456 | 0.036456 | 0.036456 | 0.0 | 65.94 Neigh | 0.013106 | 0.013106 | 0.013106 | 0.0 | 23.71 Comm | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.10 Other | | 0.003606 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 34 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 : 8654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8654 -233.94443 -233.94443 64.821275 -6.8131493 20.111244 181.16573 -233.94443 0 8700 -233.94586 -233.94586 68.574461 79.048974 48.925305 77.749104 -233.94586 0 8705 -233.94589 -233.94589 2.7529516 2.4175756 3.0935554 2.7477239 -233.94589 0 Loop time of 0.0787592 on 1 procs for 51 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.94443466 -233.945890633 -233.945890633 Force two-norm initial, final = 0.406632 0.0210389 Force max component initial, final = 0.398587 0.0068076 Final line search alpha, max atom move = 1.52588e-05 1.03876e-07 Iterations, force evaluations = 51 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050009 | 0.050009 | 0.050009 | 0.0 | 63.50 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 26.79 Comm | 0.0028548 | 0.0028548 | 0.0028548 | 0.0 | 3.62 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.03 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.12 Other | | 0.004678 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 58 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 : 8705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8705 -233.92183 -233.92183 39.852437 -23.392691 12.535549 130.41445 -233.92183 0 8725 -233.9225 -233.9225 10.779744 8.1162146 10.304536 13.918483 -233.9225 0 Loop time of 0.0315349 on 1 procs for 20 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.921825807 -233.922495854 -233.922495854 Force two-norm initial, final = 0.297294 0.0470002 Force max component initial, final = 0.286982 0.030623 Final line search alpha, max atom move = 3.46342e-06 1.0606e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023732 | 0.023732 | 0.023732 | 0.0 | 75.26 Neigh | 0.0047023 | 0.0047023 | 0.0047023 | 0.0 | 14.91 Comm | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.00202 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8725 -233.90361 -233.90361 35.413346 -20.045169 17.654121 108.63109 -233.90361 0 8773 -233.90529 -233.90529 11.738147 10.749964 12.13061 12.333866 -233.90529 0 Loop time of 0.0684431 on 1 procs for 48 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.903611018 -233.9052853 -233.9052853 Force two-norm initial, final = 0.252819 0.0470929 Force max component initial, final = 0.239069 0.0271424 Final line search alpha, max atom move = 3.6634e-06 9.94334e-08 Iterations, force evaluations = 48 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046925 | 0.046925 | 0.046925 | 0.0 | 68.56 Neigh | 0.014715 | 0.014715 | 0.014715 | 0.0 | 21.50 Comm | 0.002363 | 0.002363 | 0.002363 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004381 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 44 Dangerous builds = 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 : 8773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8773 -233.89274 -233.89274 25.750784 -11.662451 16.918863 71.995939 -233.89274 0 8799 -233.89299 -233.89299 3.8104972 5.8137417 2.0307926 3.5869573 -233.89299 0 Loop time of 0.0548179 on 1 procs for 26 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.892741224 -233.892989041 -233.892989041 Force two-norm initial, final = 0.166842 0.0227859 Force max component initial, final = 0.158462 0.0127982 Final line search alpha, max atom move = 2.38453e-05 3.05176e-07 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043947 | 0.043947 | 0.043947 | 0.0 | 80.17 Neigh | 0.0071709 | 0.0071709 | 0.0071709 | 0.0 | 13.08 Comm | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.002366 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 8799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8799 -233.88665 -233.88665 10.415479 -5.8605621 4.0243757 33.082623 -233.88665 0 8800 -233.88665 -233.88665 -15.111155 -22.915829 -17.228122 -5.1895133 -233.88665 0 8808 -233.88672 -233.88672 2.6010162 7.5680773 1.2077551 -0.97278368 -233.88672 0 Loop time of 0.0590961 on 1 procs for 9 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.886653979 -233.886720047 -233.886720047 Force two-norm initial, final = 0.0756654 0.0221896 Force max component initial, final = 0.0728195 0.0166599 Final line search alpha, max atom move = 1.8318e-05 3.05176e-07 Iterations, force evaluations = 9 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017522 | 0.017522 | 0.017522 | 0.0 | 29.65 Neigh | 0.024894 | 0.024894 | 0.024894 | 0.0 | 42.12 Comm | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 1.35 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.01584 | | | 26.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 10 Dangerous builds = 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 : 8808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8808 -233.88693 -233.88693 2.6238953 9.1795491 0.16204142 -1.4699045 -233.88693 0 8826 -233.88701 -233.88701 -4.3781984 -2.4378952 -1.3262885 -9.3704115 -233.88701 0 Loop time of 0.0662279 on 1 procs for 18 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.886927087 -233.88700804 -233.88700804 Force two-norm initial, final = 0.0249101 0.0234284 Force max component initial, final = 0.0202059 0.0206262 Final line search alpha, max atom move = 3.25163e-05 6.70689e-07 Iterations, force evaluations = 18 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05991 | 0.05991 | 0.05991 | 0.0 | 90.46 Neigh | 0.0029333 | 0.0029333 | 0.0029333 | 0.0 | 4.43 Comm | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.002366 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 9 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 : 8826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8826 -233.89369 -233.89369 -10.83546 12.391025 -5.3682172 -39.529189 -233.89369 0 8878 -233.89411 -233.89411 1.0539003 -0.27439661 2.1641441 1.2719534 -233.89411 0 Loop time of 0.175171 on 1 procs for 52 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.893686763 -233.894113449 -233.894113449 Force two-norm initial, final = 0.0929779 0.00701644 Force max component initial, final = 0.0870125 0.00476365 Final line search alpha, max atom move = 0.000244141 1.163e-06 Iterations, force evaluations = 52 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13009 | 0.13009 | 0.13009 | 0.0 | 74.26 Neigh | 0.036433 | 0.036433 | 0.036433 | 0.0 | 20.80 Comm | 0.0028119 | 0.0028119 | 0.0028119 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Other | | 0.005763 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 8878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8878 -233.90665 -233.90665 -12.989021 24.1724 -4.6809001 -58.458561 -233.90665 0 8888 -233.90677 -233.90677 4.1257941 0.57389926 5.7001559 6.103327 -233.90677 0 Loop time of 0.0222008 on 1 procs for 10 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.906645406 -233.906773928 -233.906773928 Force two-norm initial, final = 0.142158 0.0199953 Force max component initial, final = 0.128676 0.0134356 Final line search alpha, max atom move = 1.5203e-05 2.04261e-07 Iterations, force evaluations = 10 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016664 | 0.016664 | 0.016664 | 0.0 | 75.06 Neigh | 0.0033154 | 0.0033154 | 0.0033154 | 0.0 | 14.93 Comm | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001489 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 8888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8888 -233.9244 -233.9244 -19.173229 28.653485 -3.4722971 -82.700874 -233.9244 0 8900 -233.92472 -233.92472 19.698146 23.231904 26.359676 9.5028589 -233.92472 0 8911 -233.92472 -233.92472 19.690169 23.223518 26.35108 9.4959083 -233.92472 0 Loop time of 0.0518551 on 1 procs for 23 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.92440098 -233.924717849 -233.924717849 Force two-norm initial, final = 0.196842 0.0815995 Force max component initial, final = 0.182027 0.0579955 Final line search alpha, max atom move = 0.0215534 0.00125 Iterations, force evaluations = 23 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042757 | 0.042757 | 0.042757 | 0.0 | 82.45 Neigh | 0.00297 | 0.00297 | 0.00297 | 0.0 | 5.73 Comm | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 3.04 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.12 Other | | 0.004473 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 8911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8911 -233.94677 -233.94677 -15.326783 48.081381 15.315463 -109.37719 -233.94677 0 8932 -233.94764 -233.94764 25.331206 19.740952 27.597792 28.654874 -233.94764 0 Loop time of 0.049855 on 1 procs for 21 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.946769477 -233.947640261 -233.947640261 Force two-norm initial, final = 0.270316 0.0982449 Force max component initial, final = 0.240713 0.063073 Final line search alpha, max atom move = 1.20961e-06 7.62939e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035156 | 0.035156 | 0.035156 | 0.0 | 70.52 Neigh | 0.0092735 | 0.0092735 | 0.0092735 | 0.0 | 18.60 Comm | 0.001719 | 0.001719 | 0.001719 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.09 Other | | 0.003659 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 8932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8932 -233.9739 -233.9739 -23.195209 37.583942 15.164214 -122.33378 -233.9739 0 8942 -233.97479 -233.97479 4.4761625 7.105458 4.4954704 1.8275592 -233.97479 0 Loop time of 0.033217 on 1 procs for 10 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.973897702 -233.974788775 -233.974788775 Force two-norm initial, final = 0.292094 0.0326903 Force max component initial, final = 0.26919 0.0156312 Final line search alpha, max atom move = 9.76174e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023573 | 0.023573 | 0.023573 | 0.0 | 70.97 Neigh | 0.0060906 | 0.0060906 | 0.0060906 | 0.0 | 18.34 Comm | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002407 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8942 -234.0044 -234.0044 -54.319145 19.923494 -8.3980024 -174.48293 -234.0044 0 8992 -234.00745 -234.00745 13.685101 7.4383031 17.807955 15.809046 -234.00745 0 Loop time of 0.094234 on 1 procs for 50 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.004397732 -234.007447794 -234.007447794 Force two-norm initial, final = 0.396534 0.0595289 Force max component initial, final = 0.383898 0.039173 Final line search alpha, max atom move = 1.85118e-06 7.25164e-08 Iterations, force evaluations = 50 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060643 | 0.060643 | 0.060643 | 0.0 | 64.35 Neigh | 0.023997 | 0.023997 | 0.023997 | 0.0 | 25.47 Comm | 0.0034373 | 0.0034373 | 0.0034373 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.09 Other | | 0.00607 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8992 -234.04124 -234.04124 -53.737267 22.050478 4.4878315 -187.75011 -234.04124 0 9000 -234.04275 -234.04275 16.404357 41.139453 -73.592092 81.665709 -234.04275 0 9057 -234.04394 -234.04394 15.532568 30.579698 21.46411 -5.4461042 -234.04394 0 Loop time of 0.105812 on 1 procs for 65 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.041244916 -234.043943171 -234.043943171 Force two-norm initial, final = 0.426719 0.0846414 Force max component initial, final = 0.412986 0.0672398 Final line search alpha, max atom move = 9.15673e-07 6.15697e-08 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069481 | 0.069481 | 0.069481 | 0.0 | 65.66 Neigh | 0.025567 | 0.025567 | 0.025567 | 0.0 | 24.16 Comm | 0.0038097 | 0.0038097 | 0.0038097 | 0.0 | 3.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.08 Other | | 0.006848 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 63 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 : 9057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9057 -234.08036 -234.08036 -58.193958 45.208495 8.0008605 -227.79123 -234.08036 0 9100 -234.08348 -234.08348 -36.281027 34.126351 -49.080357 -93.889076 -234.08348 0 9103 -234.08351 -234.08351 -10.497383 -8.1437254 -18.933713 -4.4147109 -234.08351 0 Loop time of 0.0696869 on 1 procs for 46 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.080363658 -234.083510947 -234.083510947 Force two-norm initial, final = 0.520777 0.0485288 Force max component initial, final = 0.50094 0.0416262 Final line search alpha, max atom move = 3.69133e-06 1.53656e-07 Iterations, force evaluations = 46 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046156 | 0.046156 | 0.046156 | 0.0 | 66.23 Neigh | 0.016863 | 0.016863 | 0.016863 | 0.0 | 24.20 Comm | 0.0025208 | 0.0025208 | 0.0025208 | 0.0 | 3.62 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.004085 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 9103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9103 -234.12138 -234.12138 -91.87705 -2.1496353 -32.280865 -241.20065 -234.12138 0 9125 -234.12391 -234.12391 7.6303623 11.357752 4.8123323 6.7210021 -234.12391 0 Loop time of 0.0371461 on 1 procs for 22 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.121375525 -234.123909771 -234.123909771 Force two-norm initial, final = 0.545451 0.0384195 Force max component initial, final = 0.530322 0.0249585 Final line search alpha, max atom move = 5.85318e-06 1.46086e-07 Iterations, force evaluations = 22 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027705 | 0.027705 | 0.027705 | 0.0 | 74.59 Neigh | 0.0056579 | 0.0056579 | 0.0056579 | 0.0 | 15.23 Comm | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002561 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 16 Dangerous builds = 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 : 9125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9125 -234.16046 -234.16046 -78.293632 0.96658515 -6.3299071 -229.51757 -234.16046 0 9168 -234.16546 -234.16546 11.282998 18.276243 7.6201032 7.9526482 -234.16546 0 Loop time of 0.078851 on 1 procs for 43 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.1604602 -234.165463767 -234.165463767 Force two-norm initial, final = 0.517566 0.0524249 Force max component initial, final = 0.504485 0.04015 Final line search alpha, max atom move = 2.73173e-06 1.09679e-07 Iterations, force evaluations = 43 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05041 | 0.05041 | 0.05041 | 0.0 | 63.93 Neigh | 0.020205 | 0.020205 | 0.020205 | 0.0 | 25.62 Comm | 0.0030482 | 0.0030482 | 0.0030482 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.07 Other | | 0.005131 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 50 Dangerous builds = 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 : 9168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9168 -234.20105 -234.20105 -78.474947 -11.815905 1.5668836 -225.17582 -234.20105 0 9200 -234.20447 -234.20447 43.082009 22.761575 60.037821 46.44663 -234.20447 0 9240 -234.20559 -234.20559 4.2292207 4.7618115 8.085859 -0.16000825 -234.20559 0 Loop time of 0.108485 on 1 procs for 72 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.20104632 -234.205587114 -234.205587114 Force two-norm initial, final = 0.505627 0.0254624 Force max component initial, final = 0.494792 0.0177615 Final line search alpha, max atom move = 1.49034e-05 2.64707e-07 Iterations, force evaluations = 72 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068272 | 0.068272 | 0.068272 | 0.0 | 62.93 Neigh | 0.029261 | 0.029261 | 0.029261 | 0.0 | 26.97 Comm | 0.0040367 | 0.0040367 | 0.0040367 | 0.0 | 3.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.08 Other | | 0.006807 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 9240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9240 -234.23648 -234.23648 -80.757298 -44.936395 10.870988 -208.20649 -234.23648 0 9300 -234.24012 -234.24012 115.34409 67.529214 114.42751 164.07554 -234.24012 0 9306 -234.24044 -234.24044 16.870406 16.37841 15.885401 18.347408 -234.24044 0 Loop time of 0.0864751 on 1 procs for 66 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236483304 -234.2404449 -234.2404449 Force two-norm initial, final = 0.479844 0.071009 Force max component initial, final = 0.457387 0.040316 Final line search alpha, max atom move = 2.35179e-06 9.48149e-08 Iterations, force evaluations = 66 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057111 | 0.057111 | 0.057111 | 0.0 | 66.04 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 24.25 Comm | 0.0030422 | 0.0030422 | 0.0030422 | 0.0 | 3.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.10 Other | | 0.005251 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 9306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9306 -234.26426 -234.26426 -55.306124 -49.190095 31.913925 -148.6422 -234.26426 0 9342 -234.26615 -234.26615 4.7676665 4.1114551 5.4917777 4.6997668 -234.26615 0 Loop time of 0.0500579 on 1 procs for 36 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264260194 -234.266152759 -234.266152759 Force two-norm initial, final = 0.362101 0.0211091 Force max component initial, final = 0.326446 0.0120563 Final line search alpha, max atom move = 2.19491e-05 2.64625e-07 Iterations, force evaluations = 36 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038774 | 0.038774 | 0.038774 | 0.0 | 77.46 Neigh | 0.0059631 | 0.0059631 | 0.0059631 | 0.0 | 11.91 Comm | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.10 Other | | 0.003664 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 9342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9342 -234.27951 -234.27951 -45.034672 -70.313792 37.280316 -102.07054 -234.27951 0 9376 -234.28013 -234.28013 28.773045 39.0162 22.684785 24.61815 -234.28013 0 Loop time of 0.0537081 on 1 procs for 34 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.279513042 -234.280134102 -234.280134102 Force two-norm initial, final = 0.287972 0.115949 Force max component initial, final = 0.224129 0.0856752 Final line search alpha, max atom move = 5.6148e-07 4.81049e-08 Iterations, force evaluations = 34 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035304 | 0.035304 | 0.035304 | 0.0 | 65.73 Neigh | 0.013325 | 0.013325 | 0.013325 | 0.0 | 24.81 Comm | 0.001884 | 0.001884 | 0.001884 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003157 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9376 -234.28201 -234.28201 5.7767424 -37.818067 70.341349 -15.193055 -234.28201 0 9380 -234.28205 -234.28205 8.1264933 8.87664 5.6076127 9.8952271 -234.28205 0 Loop time of 0.0211401 on 1 procs for 4 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.282007069 -234.282045706 -234.282045706 Force two-norm initial, final = 0.179326 0.0361227 Force max component initial, final = 0.154429 0.0217258 Final line search alpha, max atom move = 4.57034e-06 9.92943e-08 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017734 | 0.017734 | 0.017734 | 0.0 | 83.89 Neigh | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 4.88 Comm | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.13 Other | | 0.001738 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 9380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9380 -234.2734 -234.2734 13.209615 -60.00788 64.416143 35.220583 -234.2734 0 9384 -234.27345 -234.27345 7.704636 11.1834 7.9131893 4.0173192 -234.27345 0 Loop time of 0.0176659 on 1 procs for 4 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273395615 -234.273447441 -234.273447441 Force two-norm initial, final = 0.209607 0.039674 Force max component initial, final = 0.14142 0.0245605 Final line search alpha, max atom move = 6.53617e-06 1.60532e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013943 | 0.013943 | 0.013943 | 0.0 | 78.93 Neigh | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 10.97 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001239 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 9384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9384 -234.25799 -234.25799 55.816457 31.343068 25.833809 110.27249 -234.25799 0 9393 -234.25881 -234.25881 13.608544 10.086133 12.354955 18.384544 -234.25881 0 Loop time of 0.024672 on 1 procs for 9 steps with 116 atoms 113.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257991548 -234.258809472 -234.258809472 Force two-norm initial, final = 0.26731 0.0593599 Force max component initial, final = 0.242097 0.0403587 Final line search alpha, max atom move = 2.34863e-06 9.47876e-08 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017154 | 0.017154 | 0.017154 | 0.0 | 69.53 Neigh | 0.0050862 | 0.0050862 | 0.0050862 | 0.0 | 20.62 Comm | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001521 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 16 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 : 9393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9393 -234.23957 -234.23957 46.369886 -42.69992 72.089829 109.71975 -234.23957 0 9400 -234.23971 -234.23971 147.45167 188.24448 160.18728 93.923257 -234.23971 0 9405 -234.24002 -234.24002 29.98524 45.374345 24.047993 20.533384 -234.24002 0 Loop time of 0.029 on 1 procs for 12 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239566129 -234.240021084 -234.240021084 Force two-norm initial, final = 0.305851 0.123915 Force max component initial, final = 0.240909 0.0996714 Final line search alpha, max atom move = 7.65455e-07 7.62939e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021641 | 0.021641 | 0.021641 | 0.0 | 74.62 Neigh | 0.0044818 | 0.0044818 | 0.0044818 | 0.0 | 15.45 Comm | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 3.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.00189 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 9405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9405 -234.21857 -234.21857 78.590457 7.3758398 84.313131 144.0824 -234.21857 0 9418 -234.21905 -234.21905 4.5522163 13.023887 -2.343937 2.9766987 -234.21905 0 Loop time of 0.0311899 on 1 procs for 13 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218569224 -234.219047805 -234.219047805 Force two-norm initial, final = 0.369801 0.0392878 Force max component initial, final = 0.316374 0.0286094 Final line search alpha, max atom move = 6.0843e-06 1.74068e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023192 | 0.023192 | 0.023192 | 0.0 | 74.36 Neigh | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 14.83 Comm | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002339 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 9418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9418 -234.19854 -234.19854 62.624832 -11.2163 55.427587 143.66321 -234.19854 0 9432 -234.19942 -234.19942 9.1444478 7.9746416 10.658134 8.8005678 -234.19942 0 Loop time of 0.0305061 on 1 procs for 14 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.198544101 -234.199423045 -234.199423045 Force two-norm initial, final = 0.344722 0.052273 Force max component initial, final = 0.315511 0.0234102 Final line search alpha, max atom move = 3.259e-06 7.62939e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02168 | 0.02168 | 0.02168 | 0.0 | 71.07 Neigh | 0.0058637 | 0.0058637 | 0.0058637 | 0.0 | 19.22 Comm | 0.001034 | 0.001034 | 0.001034 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001905 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 9432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9432 -234.18272 -234.18272 70.110635 -2.8860225 62.041471 151.17646 -234.18272 0 9462 -234.1842 -234.1842 6.0478066 5.2951502 6.0527878 6.7954819 -234.1842 0 Loop time of 0.0516169 on 1 procs for 30 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.182721431 -234.184203049 -234.184203049 Force two-norm initial, final = 0.363242 0.0300593 Force max component initial, final = 0.33206 0.0149244 Final line search alpha, max atom move = 6.88692e-06 1.02783e-07 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035034 | 0.035034 | 0.035034 | 0.0 | 67.87 Neigh | 0.011373 | 0.011373 | 0.011373 | 0.0 | 22.03 Comm | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003339 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 28 Dangerous builds = 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 : 9462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9462 -234.17227 -234.17227 64.884048 7.2222662 48.635104 138.79477 -234.17227 0 9488 -234.17353 -234.17353 5.0941407 13.630858 9.4671057 -7.8155413 -234.17353 0 Loop time of 0.0463169 on 1 procs for 26 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172269298 -234.173525846 -234.173525846 Force two-norm initial, final = 0.328262 0.0478537 Force max component initial, final = 0.304914 0.0299535 Final line search alpha, max atom move = 5.09416e-06 1.52588e-07 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032182 | 0.032182 | 0.032182 | 0.0 | 69.48 Neigh | 0.0092869 | 0.0092869 | 0.0092869 | 0.0 | 20.05 Comm | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003217 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 9488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -234.16664 -234.16664 56.133402 25.753879 41.006984 101.63934 -234.16664 0 9500 -234.16702 -234.16702 8.3911147 -19.034552 28.537004 15.670892 -234.16702 0 9506 -234.16712 -234.16712 9.5378742 6.4260542 15.47899 6.7085781 -234.16712 0 Loop time of 0.035464 on 1 procs for 18 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.16663543 -234.167124537 -234.167124537 Force two-norm initial, final = 0.251092 0.0420647 Force max component initial, final = 0.223325 0.0340166 Final line search alpha, max atom move = 4.48569e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024771 | 0.024771 | 0.024771 | 0.0 | 69.85 Neigh | 0.0070865 | 0.0070865 | 0.0070865 | 0.0 | 19.98 Comm | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 3.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002303 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 21 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 : 9506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9506 -234.16377 -234.16377 47.681325 21.410095 35.573927 86.059954 -234.16377 0 9538 -234.16465 -234.16465 32.360912 25.182789 49.22605 22.673896 -234.16465 0 Loop time of 0.0869548 on 1 procs for 32 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.163772881 -234.164654124 -234.164654124 Force two-norm initial, final = 0.213833 0.131794 Force max component initial, final = 0.189116 0.108192 Final line search alpha, max atom move = 4.75709e-07 5.14678e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051917 | 0.051917 | 0.051917 | 0.0 | 59.71 Neigh | 0.029104 | 0.029104 | 0.029104 | 0.0 | 33.47 Comm | 0.002048 | 0.002048 | 0.002048 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.06 Other | | 0.003838 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9538 -234.16412 -234.16412 49.963214 33.214041 56.64388 60.031722 -234.16412 0 9540 -234.16412 -234.16412 16.677858 1.8479284 22.808072 25.377574 -234.16412 0 Loop time of 0.0375621 on 1 procs for 2 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164120376 -234.164120988 -234.164120988 Force two-norm initial, final = 0.19619 0.0768337 Force max component initial, final = 0.131926 0.0557724 Final line search alpha, max atom move = 1.36795e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033495 | 0.033495 | 0.033495 | 0.0 | 89.17 Neigh | 0.001719 | 0.001719 | 0.001719 | 0.0 | 4.58 Comm | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.001706 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 9540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9540 -234.16543 -234.16543 12.527991 -0.55252234 17.747925 20.38857 -234.16543 0 9541 -234.16543 -234.16543 12.527991 -0.55252234 17.747925 20.38857 -234.16543 0 Loop time of 0.0284829 on 1 procs for 1 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.165429475 -234.165429475 -234.165429475 Force two-norm initial, final = 0.0603133 0.0603133 Force max component initial, final = 0.0448094 0.0448094 Final line search alpha, max atom move = 3.40527e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02662 | 0.02662 | 0.02662 | 0.0 | 93.46 Neigh | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 2.25 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Other | | 0.000859 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 9541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9541 -234.16884 -234.16884 -10.221014 -8.7910922 0.93683093 -22.808782 -234.16884 0 9543 -234.16884 -234.16884 8.3564522 8.7148076 15.548542 0.80600722 -234.16884 0 Loop time of 0.032939 on 1 procs for 2 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.168837149 -234.168838933 -234.168838933 Force two-norm initial, final = 0.0586788 0.0457189 Force max component initial, final = 0.0501284 0.0341706 Final line search alpha, max atom move = 4.31987e-06 1.47613e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029975 | 0.029975 | 0.029975 | 0.0 | 91.00 Neigh | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 3.96 Comm | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.001181 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -234.17489 -234.17489 -25.87984 3.7038971 -11.132867 -70.210551 -234.17489 0 9562 -234.17561 -234.17561 -0.31427924 -8.7585582 8.9327879 -1.1170674 -234.17561 0 Loop time of 0.0503702 on 1 procs for 19 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17488691 -234.175610524 -234.175610524 Force two-norm initial, final = 0.16791 0.0302908 Force max component initial, final = 0.1543 0.0196296 Final line search alpha, max atom move = 7.46006e-06 1.46438e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035966 | 0.035966 | 0.035966 | 0.0 | 71.40 Neigh | 0.0089977 | 0.0089977 | 0.0089977 | 0.0 | 17.86 Comm | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003667 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 9562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9562 -234.18577 -234.18577 -42.801508 -5.8672761 -27.48189 -95.055358 -234.18577 0 9575 -234.18617 -234.18617 8.8995423 11.899653 16.919588 -2.1206139 -234.18617 0 Loop time of 0.0252619 on 1 procs for 13 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.185772235 -234.186166017 -234.186166017 Force two-norm initial, final = 0.222525 0.0495927 Force max component initial, final = 0.208883 0.0371763 Final line search alpha, max atom move = 3.47642e-06 1.29241e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019515 | 0.019515 | 0.019515 | 0.0 | 77.25 Neigh | 0.0032949 | 0.0032949 | 0.0032949 | 0.0 | 13.04 Comm | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.001651 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 9575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -234.19991 -234.19991 -36.549414 23.869853 -26.084533 -107.43356 -234.19991 0 9593 -234.20105 -234.20105 3.4732553 -7.093844 -5.5621348 23.075745 -234.20105 0 Loop time of 0.0442519 on 1 procs for 18 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.199914043 -234.201045968 -234.201045968 Force two-norm initial, final = 0.257049 0.0575163 Force max component initial, final = 0.236053 0.050712 Final line search alpha, max atom move = 3.00891e-06 1.52588e-07 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031401 | 0.031401 | 0.031401 | 0.0 | 70.96 Neigh | 0.0082002 | 0.0082002 | 0.0082002 | 0.0 | 18.53 Comm | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.003121 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9593 -234.21809 -234.21809 -42.270289 13.754119 -54.159535 -86.405452 -234.21809 0 9600 -234.21878 -234.21878 -24.03104 31.440166 -96.51417 -7.019115 -234.21878 0 9610 -234.21926 -234.21926 19.443778 21.872147 18.181725 18.277462 -234.21926 0 Loop time of 0.0356851 on 1 procs for 17 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218092159 -234.219263739 -234.219263739 Force two-norm initial, final = 0.236483 0.0775621 Force max component initial, final = 0.189827 0.0480382 Final line search alpha, max atom move = 1.28525e-06 6.17409e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025486 | 0.025486 | 0.025486 | 0.0 | 71.42 Neigh | 0.0046268 | 0.0046268 | 0.0046268 | 0.0 | 12.97 Comm | 0.0029926 | 0.0029926 | 0.0029926 | 0.0 | 8.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002534 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 9610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9610 -234.23823 -234.23823 -21.628683 54.734651 -34.62322 -84.997479 -234.23823 0 9622 -234.23863 -234.23863 3.0219108 3.1327886 5.1019561 0.83098769 -234.23863 0 Loop time of 0.0253689 on 1 procs for 12 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238229794 -234.238634104 -234.238634104 Force two-norm initial, final = 0.2384 0.0266638 Force max component initial, final = 0.186701 0.0112073 Final line search alpha, max atom move = 1.36151e-05 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019773 | 0.019773 | 0.019773 | 0.0 | 77.94 Neigh | 0.0032363 | 0.0032363 | 0.0032363 | 0.0 | 12.76 Comm | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001606 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 9622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9622 -234.25558 -234.25558 -26.110961 47.42153 -46.912608 -78.841807 -234.25558 0 9636 -234.25615 -234.25615 11.568753 15.202838 8.5816668 10.921753 -234.25615 0 Loop time of 0.036402 on 1 procs for 14 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255581735 -234.256152546 -234.256152546 Force two-norm initial, final = 0.230874 0.0522409 Force max component initial, final = 0.173168 0.0333799 Final line search alpha, max atom move = 3.30652e-06 1.10371e-07 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028687 | 0.028687 | 0.028687 | 0.0 | 78.81 Neigh | 0.0038381 | 0.0038381 | 0.0038381 | 0.0 | 10.54 Comm | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.17 Other | | 0.002752 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9636 -234.26767 -234.26767 0.078324529 70.651569 -39.477517 -30.939078 -234.26767 0 9639 -234.2677 -234.2677 5.4146411 3.855424 14.213371 -1.824872 -234.2677 0 Loop time of 0.0156062 on 1 procs for 3 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267668286 -234.26769809 -234.26769809 Force two-norm initial, final = 0.19214 0.0420618 Force max component initial, final = 0.155163 0.031222 Final line search alpha, max atom move = 5.03594e-06 1.57232e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0128 | 0.0128 | 0.0128 | 0.0 | 82.02 Neigh | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 8.22 Comm | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.13 Other | | 0.001077 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9639 -234.27009 -234.27009 15.754571 64.056002 -24.203846 7.4115567 -234.27009 0 9640 -234.27009 -234.27009 15.754571 64.056002 -24.203846 7.4115567 -234.27009 0 Loop time of 0.014282 on 1 procs for 1 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270089126 -234.270089126 -234.270089126 Force two-norm initial, final = 0.15332 0.15332 Force max component initial, final = 0.140676 0.140676 Final line search alpha, max atom move = 2.71168e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012972 | 0.012972 | 0.012972 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.000973 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9640 -234.26103 -234.26103 50.169609 124.67353 -50.263419 76.098718 -234.26103 0 9681 -234.26164 -234.26164 9.9614344 7.8640284 10.23274 11.787535 -234.26164 0 Loop time of 0.0638471 on 1 procs for 41 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 = -234.261033693 -234.261639685 -234.261639685 Force two-norm initial, final = 0.341641 0.0401962 Force max component initial, final = 0.273801 0.0258869 Final line search alpha, max atom move = 5.89441e-06 1.52588e-07 Iterations, force evaluations = 41 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042037 | 0.042037 | 0.042037 | 0.0 | 65.84 Neigh | 0.015563 | 0.015563 | 0.015563 | 0.0 | 24.37 Comm | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.003936 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 39 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9681 -234.2404 -234.2404 67.020162 62.064733 -2.520889 141.51664 -234.2404 0 9700 -234.24113 -234.24113 4.527516 6.7091736 4.0007951 2.8725795 -234.24113 0 9716 -234.24118 -234.24118 0.88366687 6.1346246 2.3078439 -5.7914679 -234.24118 0 Loop time of 0.0682108 on 1 procs for 35 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240397221 -234.241175987 -234.241175987 Force two-norm initial, final = 0.345188 0.0195131 Force max component initial, final = 0.31082 0.0134756 Final line search alpha, max atom move = 2.26465e-05 3.05176e-07 Iterations, force evaluations = 35 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044759 | 0.044759 | 0.044759 | 0.0 | 65.62 Neigh | 0.0169 | 0.0169 | 0.0169 | 0.0 | 24.78 Comm | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.00403 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 9716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9716 -234.20931 -234.20931 75.061481 46.438326 1.4831792 177.26294 -234.20931 0 9733 -234.21095 -234.21095 11.245744 15.854789 11.745099 6.137343 -234.21095 0 Loop time of 0.031002 on 1 procs for 17 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209313728 -234.210946684 -234.210946684 Force two-norm initial, final = 0.413951 0.0480519 Force max component initial, final = 0.389394 0.0348365 Final line search alpha, max atom move = 4.38012e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022392 | 0.022392 | 0.022392 | 0.0 | 72.23 Neigh | 0.0056024 | 0.0056024 | 0.0056024 | 0.0 | 18.07 Comm | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.001978 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9733 -234.17112 -234.17112 94.754308 36.926616 19.091318 228.24499 -234.17112 0 9775 -234.17446 -234.17446 3.1052684 9.9054884 -7.9911003 7.401417 -234.17446 0 Loop time of 0.0646069 on 1 procs for 42 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 = -234.171121797 -234.174460638 -234.174460638 Force two-norm initial, final = 0.523289 0.0352196 Force max component initial, final = 0.501469 0.0217721 Final line search alpha, max atom move = 8.46319e-06 1.84261e-07 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043897 | 0.043897 | 0.043897 | 0.0 | 67.95 Neigh | 0.013613 | 0.013613 | 0.013613 | 0.0 | 21.07 Comm | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.08 Other | | 0.004853 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 37 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 : 9775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9775 -234.13108 -234.13108 87.441134 11.077191 4.1192981 247.12691 -234.13108 0 9793 -234.13367 -234.13367 12.369196 7.3702523 26.111716 3.6256191 -234.13367 0 Loop time of 0.038166 on 1 procs for 18 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.131080803 -234.133674148 -234.133674148 Force two-norm initial, final = 0.556951 0.0645862 Force max component initial, final = 0.543085 0.0574047 Final line search alpha, max atom move = 2.35456e-06 1.35163e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025335 | 0.025335 | 0.025335 | 0.0 | 66.38 Neigh | 0.0090463 | 0.0090463 | 0.0090463 | 0.0 | 23.70 Comm | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002403 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 26 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 : 9793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9793 -234.08789 -234.08789 93.949241 -9.1194479 39.763825 251.20335 -234.08789 0 9800 -234.09047 -234.09047 -110.09552 -67.302936 -272.01912 9.0355001 -234.09047 0 9810 -234.09144 -234.09144 -16.565146 2.2544373 -28.641047 -23.308829 -234.09144 0 Loop time of 0.0397439 on 1 procs for 17 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 = -234.087887599 -234.091435904 -234.091435904 Force two-norm initial, final = 0.575028 0.0880486 Force max component initial, final = 0.552157 0.0629661 Final line search alpha, max atom move = 1.89882e-06 1.19561e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02829 | 0.02829 | 0.02829 | 0.0 | 71.18 Neigh | 0.0073299 | 0.0073299 | 0.0073299 | 0.0 | 18.44 Comm | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 3.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.002714 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9810 -234.0461 -234.0461 59.83148 -23.945079 -14.909408 218.34893 -234.0461 0 9900 -234.05338 -234.05338 -14.295222 -39.143789 -14.44273 10.700852 -234.05338 0 9926 -234.05376 -234.05376 3.4939053 0.21955402 7.2315201 3.0306419 -234.05376 0 Loop time of 0.291813 on 1 procs for 116 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.046102933 -234.053756442 -234.053756442 Force two-norm initial, final = 0.502407 0.0225168 Force max component initial, final = 0.48008 0.0159034 Final line search alpha, max atom move = 1.52588e-05 2.42666e-07 Iterations, force evaluations = 116 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21395 | 0.21395 | 0.21395 | 0.0 | 73.32 Neigh | 0.061439 | 0.061439 | 0.061439 | 0.0 | 21.05 Comm | 0.0061905 | 0.0061905 | 0.0061905 | 0.0 | 2.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.05 Other | | 0.01008 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 114 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 : 9926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9926 -234.01433 -234.01433 72.791715 -21.907724 20.928615 219.35425 -234.01433 0 9955 -234.01639 -234.01639 7.7413656 1.0814976 11.33195 10.810649 -234.01639 0 Loop time of 0.109509 on 1 procs for 29 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.014325185 -234.016391554 -234.016391554 Force two-norm initial, final = 0.498021 0.0365984 Force max component initial, final = 0.482384 0.0249259 Final line search alpha, max atom move = 6.31846e-06 1.57493e-07 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080289 | 0.080289 | 0.080289 | 0.0 | 73.32 Neigh | 0.023803 | 0.023803 | 0.023803 | 0.0 | 21.74 Comm | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.05 Other | | 0.003522 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 9955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9955 -233.98154 -233.98154 71.822706 -16.564945 25.784204 206.24886 -233.98154 0 9990 -233.98323 -233.98323 1.2199111 0.70164136 0.47073281 2.4873591 -233.98323 0 Loop time of 0.120013 on 1 procs for 35 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.981541814 -233.983228767 -233.983228767 Force two-norm initial, final = 0.467134 0.0135129 Force max component initial, final = 0.453658 0.00547009 Final line search alpha, max atom move = 6.10352e-05 3.33868e-07 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099215 | 0.099215 | 0.099215 | 0.0 | 82.67 Neigh | 0.013996 | 0.013996 | 0.013996 | 0.0 | 11.66 Comm | 0.0022709 | 0.0022709 | 0.0022709 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.04 Other | | 0.004479 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 9990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9990 -233.9539 -233.9539 55.250709 -17.908611 15.126365 168.53437 -233.9539 0 10000 -233.95484 -233.95484 7.7218653 12.225352 12.456374 -1.5161308 -233.95484 0 10019 -233.95527 -233.95527 4.7690334 5.5932527 6.0759442 2.6379033 -233.95527 0 Loop time of 0.126383 on 1 procs for 29 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.953899116 -233.955266362 -233.955266362 Force two-norm initial, final = 0.383023 0.0247878 Force max component initial, final = 0.370782 0.0133697 Final line search alpha, max atom move = 1.84007e-05 2.46012e-07 Iterations, force evaluations = 29 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089406 | 0.089406 | 0.089406 | 0.0 | 70.74 Neigh | 0.030555 | 0.030555 | 0.030555 | 0.0 | 24.18 Comm | 0.0023475 | 0.0023475 | 0.0023475 | 0.0 | 1.86 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.04 Other | | 0.004004 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 36 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 : 10019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10019 -233.93191 -233.93191 43.948169 -18.315218 19.163976 130.99575 -233.93191 0 10053 -233.93276 -233.93276 -0.33181051 -3.8195982 -0.86337651 3.6875431 -233.93276 0 Loop time of 0.130507 on 1 procs for 34 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.931909055 -233.932764026 -233.932764026 Force two-norm initial, final = 0.299697 0.0161654 Force max component initial, final = 0.288245 0.00840693 Final line search alpha, max atom move = 3.05176e-05 2.56559e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070408 | 0.070408 | 0.070408 | 0.0 | 53.95 Neigh | 0.054262 | 0.054262 | 0.054262 | 0.0 | 41.58 Comm | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.04 Other | | 0.003634 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10053 -233.91495 -233.91495 24.874476 -30.530367 9.3947993 95.758995 -233.91495 0 10100 -233.91576 -233.91576 6.2072201 7.4042837 -2.014519 13.231896 -233.91576 0 10102 -233.91576 -233.91576 5.0184641 6.2111437 -2.8979253 11.742174 -233.91576 0 Loop time of 0.196679 on 1 procs for 49 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.914949632 -233.915762432 -233.915762432 Force two-norm initial, final = 0.226562 0.0325517 Force max component initial, final = 0.210739 0.0258392 Final line search alpha, max atom move = 5.90529e-06 1.52588e-07 Iterations, force evaluations = 49 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14261 | 0.14261 | 0.14261 | 0.0 | 72.51 Neigh | 0.04387 | 0.04387 | 0.04387 | 0.0 | 22.31 Comm | 0.0032218 | 0.0032218 | 0.0032218 | 0.0 | 1.64 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.05 Other | | 0.006867 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 10102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10102 -233.90386 -233.90386 18.986884 -16.189041 3.778849 69.370845 -233.90386 0 10127 -233.90409 -233.90409 8.7888045 8.0282974 8.749775 9.5883411 -233.90409 0 Loop time of 0.051131 on 1 procs for 25 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.903862135 -233.904087692 -233.904087692 Force two-norm initial, final = 0.158544 0.0353259 Force max component initial, final = 0.152678 0.0211009 Final line search alpha, max atom move = 5.08489e-06 1.07296e-07 Iterations, force evaluations = 25 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035542 | 0.035542 | 0.035542 | 0.0 | 69.51 Neigh | 0.010049 | 0.010049 | 0.010049 | 0.0 | 19.65 Comm | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.00372 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 22 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 : 10127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10127 -233.89825 -233.89825 15.013914 -3.686659 11.628163 37.100239 -233.89825 0 10148 -233.89836 -233.89836 14.960546 13.991011 13.839203 17.051424 -233.89836 0 Loop time of 0.05106 on 1 procs for 21 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.898250119 -233.898364943 -233.898364943 Force two-norm initial, final = 0.0869805 0.0593733 Force max component initial, final = 0.0816574 0.0375291 Final line search alpha, max atom move = 3.27201e-06 1.22796e-07 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035312 | 0.035312 | 0.035312 | 0.0 | 69.16 Neigh | 0.010437 | 0.010437 | 0.010437 | 0.0 | 20.44 Comm | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.09 Other | | 0.003447 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 10148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10148 -233.89884 -233.89884 14.979143 16.336013 12.784017 15.8174 -233.89884 0 10149 -233.89884 -233.89884 14.979143 16.336013 12.784017 15.8174 -233.89884 0 Loop time of 0.014343 on 1 procs for 1 steps with 116 atoms 111.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.898839447 -233.898839447 -233.898839447 Force two-norm initial, final = 0.0595841 0.0595841 Force max component initial, final = 0.0359561 0.0359561 Final line search alpha, max atom move = 2.12187e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011916 | 0.011916 | 0.011916 | 0.0 | 83.08 Neigh | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 6.56 Comm | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001084 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 10149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10149 -233.90547 -233.90547 8.4861536 32.053102 7.7066056 -14.301247 -233.90547 0 10162 -233.90559 -233.90559 9.5604622 11.166716 10.854064 6.6606061 -233.90559 0 Loop time of 0.044817 on 1 procs for 13 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.90546992 -233.905590534 -233.905590534 Force two-norm initial, final = 0.0834668 0.0386979 Force max component initial, final = 0.0705499 0.0245763 Final line search alpha, max atom move = 3.89321e-06 9.56805e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031327 | 0.031327 | 0.031327 | 0.0 | 69.90 Neigh | 0.0086725 | 0.0086725 | 0.0086725 | 0.0 | 19.35 Comm | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003255 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 10162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10162 -233.91798 -233.91798 -4.9034855 36.371464 2.0312937 -53.113215 -233.91798 0 10190 -233.9182 -233.9182 6.8490729 5.9649233 7.8267694 6.7555261 -233.9182 0 Loop time of 0.0581272 on 1 procs for 28 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.917975616 -233.918202069 -233.918202069 Force two-norm initial, final = 0.144009 0.0277973 Force max component initial, final = 0.116901 0.0172264 Final line search alpha, max atom move = 1.01635e-05 1.7508e-07 Iterations, force evaluations = 28 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041494 | 0.041494 | 0.041494 | 0.0 | 71.38 Neigh | 0.0099938 | 0.0099938 | 0.0099938 | 0.0 | 17.19 Comm | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.09 Other | | 0.004639 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 10190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10190 -233.93578 -233.93578 -18.330815 33.824977 -4.3560574 -84.461365 -233.93578 0 10200 -233.936 -233.936 4.3636792 3.5989713 5.7745808 3.7174854 -233.936 0 10212 -233.93605 -233.93605 7.119812 14.588874 12.267467 -5.4969051 -233.93605 0 Loop time of 0.0452099 on 1 procs for 22 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.935779614 -233.936050455 -233.936050455 Force two-norm initial, final = 0.203345 0.0440317 Force max component initial, final = 0.185889 0.0321018 Final line search alpha, max atom move = 4.75325e-06 1.52588e-07 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033757 | 0.033757 | 0.033757 | 0.0 | 74.67 Neigh | 0.0064201 | 0.0064201 | 0.0064201 | 0.0 | 14.20 Comm | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 3.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.11 Other | | 0.003479 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 10212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10212 -233.95817 -233.95817 -31.180997 37.87021 -2.4315887 -128.98161 -233.95817 0 10222 -233.95874 -233.95874 22.747522 22.586804 27.131601 18.524161 -233.95874 0 Loop time of 0.033931 on 1 procs for 10 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.958166956 -233.958737167 -233.958737167 Force two-norm initial, final = 0.301163 0.0898823 Force max component initial, final = 0.283849 0.0597001 Final line search alpha, max atom move = 1.27795e-06 7.62939e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024966 | 0.024966 | 0.024966 | 0.0 | 73.58 Neigh | 0.0053129 | 0.0053129 | 0.0053129 | 0.0 | 15.66 Comm | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002523 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 10222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10222 -233.98507 -233.98507 -29.044937 38.434912 11.151632 -136.72136 -233.98507 0 10259 -233.98675 -233.98675 3.0832447 3.9774262 4.0027234 1.2695846 -233.98675 0 Loop time of 0.0750489 on 1 procs for 37 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.985070801 -233.9867502 -233.9867502 Force two-norm initial, final = 0.321851 0.0199719 Force max component initial, final = 0.300833 0.00880591 Final line search alpha, max atom move = 3.05176e-05 2.68735e-07 Iterations, force evaluations = 37 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052299 | 0.052299 | 0.052299 | 0.0 | 69.69 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 19.64 Comm | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.0053 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 10259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10259 -234.01738 -234.01738 -58.756976 16.750866 -11.724396 -181.2974 -234.01738 0 10293 -234.01955 -234.01955 4.1585264 5.6239332 0.27186708 6.579779 -234.01955 0 Loop time of 0.0625241 on 1 procs for 34 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.017377741 -234.01954965 -234.01954965 Force two-norm initial, final = 0.412116 0.0237562 Force max component initial, final = 0.398861 0.0144783 Final line search alpha, max atom move = 2.10781e-05 3.05176e-07 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040742 | 0.040742 | 0.040742 | 0.0 | 65.16 Neigh | 0.015527 | 0.015527 | 0.015527 | 0.0 | 24.83 Comm | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.07 Other | | 0.003951 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 10293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10293 -234.05399 -234.05399 -63.307748 21.532355 -14.319239 -197.13636 -234.05399 0 10300 -234.05517 -234.05517 -23.558053 -33.363687 -78.612336 41.301865 -234.05517 0 10381 -234.05684 -234.05684 6.8267006 6.9417768 6.893294 6.6450311 -234.05684 0 Loop time of 0.218823 on 1 procs for 88 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.053988384 -234.056837883 -234.056837883 Force two-norm initial, final = 0.44649 0.0307642 Force max component initial, final = 0.43361 0.0152617 Final line search alpha, max atom move = 1.033e-05 1.57654e-07 Iterations, force evaluations = 88 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15818 | 0.15818 | 0.15818 | 0.0 | 72.29 Neigh | 0.042081 | 0.042081 | 0.042081 | 0.0 | 19.23 Comm | 0.0046065 | 0.0046065 | 0.0046065 | 0.0 | 2.11 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.05 Other | | 0.01384 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 10381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10381 -234.09394 -234.09394 -65.324337 24.088621 -6.7750883 -213.28655 -234.09394 0 10400 -234.0961 -234.0961 -19.428991 30.726189 -42.624923 -46.388239 -234.0961 0 10424 -234.09637 -234.09637 0.11678206 3.5729587 -4.5321384 1.3095258 -234.09637 0 Loop time of 0.177493 on 1 procs for 43 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.093937758 -234.096370777 -234.096370777 Force two-norm initial, final = 0.484144 0.0177736 Force max component initial, final = 0.469018 0.00996351 Final line search alpha, max atom move = 3.05176e-05 3.04062e-07 Iterations, force evaluations = 43 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14577 | 0.14577 | 0.14577 | 0.0 | 82.13 Neigh | 0.019893 | 0.019893 | 0.019893 | 0.0 | 11.21 Comm | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 1.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.05 Other | | 0.008607 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 10424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10424 -234.13341 -234.13341 -77.251799 11.388904 -17.72395 -225.42035 -234.13341 0 10457 -234.13641 -234.13641 19.360401 25.584593 21.714354 10.782256 -234.13641 0 Loop time of 0.123743 on 1 procs for 33 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.133408843 -234.136412119 -234.136412119 Force two-norm initial, final = 0.509472 0.0826081 Force max component initial, final = 0.495592 0.056218 Final line search alpha, max atom move = 9.04838e-07 5.08682e-08 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087961 | 0.087961 | 0.087961 | 0.0 | 71.08 Neigh | 0.029531 | 0.029531 | 0.029531 | 0.0 | 23.86 Comm | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.05 Other | | 0.004107 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 30 Dangerous builds = 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 : 10457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457 -234.17298 -234.17298 -64.696339 16.600171 9.9201652 -220.60935 -234.17298 0 10478 -234.17522 -234.17522 14.928302 10.858606 9.0740638 24.852235 -234.17522 0 Loop time of 0.0951791 on 1 procs for 21 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172978548 -234.175220034 -234.175220034 Force two-norm initial, final = 0.496326 0.0715384 Force max component initial, final = 0.484869 0.0546418 Final line search alpha, max atom move = 1.91905e-06 1.0486e-07 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067044 | 0.067044 | 0.067044 | 0.0 | 70.44 Neigh | 0.022945 | 0.022945 | 0.022945 | 0.0 | 24.11 Comm | 0.001853 | 0.001853 | 0.001853 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.05 Other | | 0.003292 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10478 -234.20805 -234.20805 -69.376043 -18.04677 1.5593548 -191.64071 -234.20805 0 10500 -234.2117 -234.2117 72.475377 67.0044 58.451079 91.970652 -234.2117 0 10539 -234.21316 -234.21316 3.6795554 10.757795 1.2321027 -0.95123171 -234.21316 0 Loop time of 0.18156 on 1 procs for 61 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.208051563 -234.21316135 -234.21316135 Force two-norm initial, final = 0.43192 0.0405467 Force max component initial, final = 0.421099 0.0236287 Final line search alpha, max atom move = 6.45775e-06 1.52588e-07 Iterations, force evaluations = 61 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12389 | 0.12389 | 0.12389 | 0.0 | 68.23 Neigh | 0.048289 | 0.048289 | 0.048289 | 0.0 | 26.60 Comm | 0.0034292 | 0.0034292 | 0.0034292 | 0.0 | 1.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.05 Other | | 0.005849 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 61 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 : 10539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10539 -234.24233 -234.24233 -77.235512 -36.836225 2.7337569 -197.60407 -234.24233 0 10572 -234.24393 -234.24393 8.3244649 5.5661971 6.2954558 13.111742 -234.24393 0 Loop time of 0.0979359 on 1 procs for 33 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.242333297 -234.243932341 -234.243932341 Force two-norm initial, final = 0.448977 0.0381247 Force max component initial, final = 0.434094 0.0288116 Final line search alpha, max atom move = 5.97591e-06 1.72175e-07 Iterations, force evaluations = 33 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063386 | 0.063386 | 0.063386 | 0.0 | 64.72 Neigh | 0.022976 | 0.022976 | 0.022976 | 0.0 | 23.46 Comm | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.05 Other | | 0.009924 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 10572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10572 -234.26316 -234.26316 -55.219916 -54.719442 20.175397 -131.1157 -234.26316 0 10600 -234.26445 -234.26445 -63.48071 -87.515172 -106.22682 3.299859 -234.26445 0 10636 -234.26509 -234.26509 7.572281 6.5916082 8.4959076 7.6293273 -234.26509 0 Loop time of 0.171384 on 1 procs for 64 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263163149 -234.265093998 -234.265093998 Force two-norm initial, final = 0.324514 0.0328249 Force max component initial, final = 0.28797 0.0186531 Final line search alpha, max atom move = 6.4371e-06 1.20072e-07 Iterations, force evaluations = 64 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089481 | 0.089481 | 0.089481 | 0.0 | 52.21 Neigh | 0.060943 | 0.060943 | 0.060943 | 0.0 | 35.56 Comm | 0.0030098 | 0.0030098 | 0.0030098 | 0.0 | 1.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.05 Other | | 0.01785 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 10636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10636 -234.27363 -234.27363 -33.013675 -61.005854 38.165044 -76.200215 -234.27363 0 10663 -234.27399 -234.27399 7.6349534 19.573941 4.856467 -1.5255473 -234.27399 0 Loop time of 0.066884 on 1 procs for 27 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273634615 -234.273986636 -234.273986636 Force two-norm initial, final = 0.232316 0.0511896 Force max component initial, final = 0.167331 0.0429874 Final line search alpha, max atom move = 3.54959e-06 1.52588e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054429 | 0.054429 | 0.054429 | 0.0 | 81.38 Neigh | 0.0071321 | 0.0071321 | 0.0071321 | 0.0 | 10.66 Comm | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.003669 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 10663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10663 -234.27087 -234.27087 -6.4016714 -49.7586 49.324628 -18.771042 -234.27087 0 10665 -234.2709 -234.2709 28.160331 22.061073 31.301772 31.118149 -234.2709 0 Loop time of 0.0197709 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270867982 -234.270904318 -234.270904318 Force two-norm initial, final = 0.16072 0.110463 Force max component initial, final = 0.109255 0.0687104 Final line search alpha, max atom move = 6.32008e-07 4.34255e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017438 | 0.017438 | 0.017438 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.13 Other | | 0.001787 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 10665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10665 -234.25776 -234.25776 39.865076 -41.904056 86.018645 75.480638 -234.25776 0 10674 -234.25812 -234.25812 33.839954 22.772752 29.450206 49.296905 -234.25812 0 Loop time of 0.0466309 on 1 procs for 9 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257757808 -234.258121348 -234.258121348 Force two-norm initial, final = 0.270834 0.136709 Force max component initial, final = 0.188857 0.108228 Final line search alpha, max atom move = 4.98196e-07 5.39187e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025472 | 0.025472 | 0.025472 | 0.0 | 54.63 Neigh | 0.017321 | 0.017321 | 0.017321 | 0.0 | 37.14 Comm | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.07 Other | | 0.002628 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 10674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10674 -234.24165 -234.24165 84.93802 44.290725 45.085078 165.43826 -234.24165 0 10691 -234.24223 -234.24223 0.49071159 0.2985499 0.3389065 0.83467836 -234.24223 0 Loop time of 0.0417771 on 1 procs for 17 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241649607 -234.242230771 -234.242230771 Force two-norm initial, final = 0.391759 0.0115681 Force max component initial, final = 0.363233 0.00206756 Final line search alpha, max atom move = 6.10352e-05 1.26194e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029171 | 0.029171 | 0.029171 | 0.0 | 69.83 Neigh | 0.0082576 | 0.0082576 | 0.0082576 | 0.0 | 19.77 Comm | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.002905 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10691 -234.21919 -234.21919 37.136311 -50.009987 54.178251 107.24067 -234.21919 0 10700 -234.21981 -234.21981 -16.640816 -2.9976451 -24.297431 -22.627371 -234.21981 0 10704 -234.21982 -234.21982 3.1199077 1.846518 1.9707 5.542505 -234.21982 0 Loop time of 0.0347581 on 1 procs for 13 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219188294 -234.219816591 -234.219816591 Force two-norm initial, final = 0.292091 0.0285769 Force max component initial, final = 0.235502 0.0121696 Final line search alpha, max atom move = 1.25384e-05 1.52588e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025788 | 0.025788 | 0.025788 | 0.0 | 74.19 Neigh | 0.005904 | 0.005904 | 0.005904 | 0.0 | 16.99 Comm | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 3.02 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.001972 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 10704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10704 -234.19534 -234.19534 53.302463 -35.622645 55.688199 139.84184 -234.19534 0 10721 -234.19646 -234.19646 14.597334 23.548898 8.7770866 11.466018 -234.19646 0 Loop time of 0.0422051 on 1 procs for 17 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.195341231 -234.196460922 -234.196460922 Force two-norm initial, final = 0.345494 0.0648302 Force max component initial, final = 0.307124 0.0517405 Final line search alpha, max atom move = 2.71825e-06 1.40644e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031006 | 0.031006 | 0.031006 | 0.0 | 73.47 Neigh | 0.0064061 | 0.0064061 | 0.0064061 | 0.0 | 15.18 Comm | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003336 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 13 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 : 10721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10721 -234.17377 -234.17377 72.349718 -1.1573265 59.649706 158.55677 -234.17377 0 10748 -234.17558 -234.17558 7.4587623 9.5227505 12.20808 0.64545669 -234.17558 0 Loop time of 0.056241 on 1 procs for 27 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.173770284 -234.17558168 -234.17558168 Force two-norm initial, final = 0.382437 0.0419684 Force max component initial, final = 0.348263 0.0268195 Final line search alpha, max atom move = 6.26731e-06 1.68086e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034785 | 0.034785 | 0.034785 | 0.0 | 61.85 Neigh | 0.01573 | 0.01573 | 0.01573 | 0.0 | 27.97 Comm | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003525 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 36 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 : 10748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10748 -234.15808 -234.15808 64.97667 -2.5626186 55.638966 141.85366 -234.15808 0 10760 -234.15875 -234.15875 13.292142 12.465104 15.717526 11.693797 -234.15875 0 Loop time of 0.036829 on 1 procs for 12 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.158083861 -234.158754723 -234.158754723 Force two-norm initial, final = 0.339603 0.0599363 Force max component initial, final = 0.311633 0.0345339 Final line search alpha, max atom move = 1.82916e-06 6.3168e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02654 | 0.02654 | 0.02654 | 0.0 | 72.06 Neigh | 0.0065053 | 0.0065053 | 0.0065053 | 0.0 | 17.66 Comm | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002529 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 10760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10760 -234.14644 -234.14644 67.817844 11.561197 51.599337 140.293 -234.14644 0 10771 -234.14723 -234.14723 -2.3570431 -2.0863481 7.8266307 -12.811412 -234.14723 0 Loop time of 0.0303359 on 1 procs for 11 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.146443679 -234.147225347 -234.147225347 Force two-norm initial, final = 0.333484 0.0550412 Force max component initial, final = 0.308249 0.0281458 Final line search alpha, max atom move = 2.70286e-06 7.60742e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022527 | 0.022527 | 0.022527 | 0.0 | 74.26 Neigh | 0.0046208 | 0.0046208 | 0.0046208 | 0.0 | 15.23 Comm | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002169 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10771 -234.14021 -234.14021 43.987373 6.1030979 34.392972 91.46605 -234.14021 0 10790 -234.14129 -234.14129 1.0503119 2.4953178 5.7118389 -5.0562211 -234.14129 0 Loop time of 0.059968 on 1 procs for 19 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.140211989 -234.141286519 -234.141286519 Force two-norm initial, final = 0.218569 0.0278401 Force max component initial, final = 0.201006 0.0125539 Final line search alpha, max atom move = 1.29149e-05 1.62132e-07 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045823 | 0.045823 | 0.045823 | 0.0 | 76.41 Neigh | 0.0088658 | 0.0088658 | 0.0088658 | 0.0 | 14.78 Comm | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.07 Other | | 0.003613 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 10790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10790 -234.1381 -234.1381 34.710095 13.751426 22.475523 67.903336 -234.1381 0 10798 -234.13812 -234.13812 1.3656585 4.0657229 3.7410585 -3.7098058 -234.13812 0 Loop time of 0.0424771 on 1 procs for 8 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.138103914 -234.138115791 -234.138115791 Force two-norm initial, final = 0.164052 0.0383977 Force max component initial, final = 0.149241 0.00971837 Final line search alpha, max atom move = 7.62939e-06 7.41453e-08 Iterations, force evaluations = 8 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032152 | 0.032152 | 0.032152 | 0.0 | 75.69 Neigh | 0.0059881 | 0.0059881 | 0.0059881 | 0.0 | 14.10 Comm | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.002783 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 10798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10798 -234.13745 -234.13745 17.345927 10.776212 9.8636926 31.397876 -234.13745 0 10799 -234.13745 -234.13745 17.345927 10.776212 9.8636926 31.397876 -234.13745 0 Loop time of 0.0189879 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.137447696 -234.137447696 -234.137447696 Force two-norm initial, final = 0.0884678 0.0884678 Force max component initial, final = 0.0690128 0.0690128 Final line search alpha, max atom move = 1.1055e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015951 | 0.015951 | 0.015951 | 0.0 | 84.01 Neigh | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 4.43 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.14 Other | | 0.001649 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 10799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10799 -234.13901 -234.13901 12.773099 9.1136662 4.8989768 24.306655 -234.13901 0 10800 -234.13901 -234.13901 12.773099 9.1136662 4.8989768 24.306655 -234.13901 0 Loop time of 0.0205619 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.139006419 -234.139006419 -234.139006419 Force two-norm initial, final = 0.0695781 0.0695781 Force max component initial, final = 0.0534262 0.0534262 Final line search alpha, max atom move = 1.42802e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017185 | 0.017185 | 0.017185 | 0.0 | 83.58 Neigh | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 5.01 Comm | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001746 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 10800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10800 -234.14313 -234.14313 -9.2001101 3.7353307 -10.468587 -20.867074 -234.14313 0 10820 -234.144 -234.144 1.2882207 -1.2463315 1.8372634 3.2737302 -234.144 0 Loop time of 0.048949 on 1 procs for 20 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.143125958 -234.143997848 -234.143997848 Force two-norm initial, final = 0.0581127 0.0152181 Force max component initial, final = 0.045866 0.00719614 Final line search alpha, max atom move = 3.05176e-05 2.19609e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034506 | 0.034506 | 0.034506 | 0.0 | 70.49 Neigh | 0.0091133 | 0.0091133 | 0.0091133 | 0.0 | 18.62 Comm | 0.0016732 | 0.0016732 | 0.0016732 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.10 Other | | 0.00361 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10820 -234.15085 -234.15085 -30.709481 -2.1370617 -21.199013 -68.792368 -234.15085 0 10838 -234.15121 -234.15121 8.9748126 7.7552159 9.5622089 9.6070131 -234.15121 0 Loop time of 0.04652 on 1 procs for 18 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.150853796 -234.151212057 -234.151212057 Force two-norm initial, final = 0.164667 0.0383552 Force max component initial, final = 0.151204 0.0211169 Final line search alpha, max atom move = 7.67722e-06 1.62119e-07 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032836 | 0.032836 | 0.032836 | 0.0 | 70.58 Neigh | 0.0087132 | 0.0087132 | 0.0087132 | 0.0 | 18.73 Comm | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.10 Other | | 0.003353 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 10838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10838 -234.16211 -234.16211 -30.360307 14.272217 -20.884374 -84.468764 -234.16211 0 10875 -234.16309 -234.16309 5.7047572 9.8690534 4.3225286 2.9226897 -234.16309 0 Loop time of 0.0764241 on 1 procs for 37 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.162113262 -234.163094079 -234.163094079 Force two-norm initial, final = 0.202613 0.0257293 Force max component initial, final = 0.185641 0.0216859 Final line search alpha, max atom move = 1.31911e-05 2.86062e-07 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051159 | 0.051159 | 0.051159 | 0.0 | 66.94 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 22.37 Comm | 0.0027637 | 0.0027637 | 0.0027637 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.09 Other | | 0.00534 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 10875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10875 -234.17879 -234.17879 -39.135256 24.220075 -33.462464 -108.16338 -234.17879 0 10887 -234.1794 -234.1794 3.0880197 -1.6149944 5.4520866 5.4269668 -234.1794 0 Loop time of 0.031595 on 1 procs for 12 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17878938 -234.179403722 -234.179403722 Force two-norm initial, final = 0.261121 0.0235815 Force max component initial, final = 0.237687 0.01198 Final line search alpha, max atom move = 1.52588e-05 1.828e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022885 | 0.022885 | 0.022885 | 0.0 | 72.43 Neigh | 0.0054343 | 0.0054343 | 0.0054343 | 0.0 | 17.20 Comm | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002231 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 11 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 : 10887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10887 -234.19864 -234.19864 -42.992792 20.013924 -37.261239 -111.73106 -234.19864 0 10898 -234.19949 -234.19949 3.7851886 5.2441673 8.6402301 -2.5288317 -234.19949 0 Loop time of 0.0334439 on 1 procs for 11 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.19863685 -234.199491326 -234.199491326 Force two-norm initial, final = 0.269908 0.034139 Force max component initial, final = 0.245497 0.0189831 Final line search alpha, max atom move = 5.17486e-06 9.82347e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025173 | 0.025173 | 0.025173 | 0.0 | 75.27 Neigh | 0.0047259 | 0.0047259 | 0.0047259 | 0.0 | 14.13 Comm | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002493 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 10898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10898 -234.22056 -234.22056 -38.597724 35.971369 -37.395333 -114.36921 -234.22056 0 10900 -234.22063 -234.22063 -14.161117 -15.857754 -22.866591 -3.7590069 -234.22063 0 10909 -234.22149 -234.22149 7.4603283 1.8212784 4.2556217 16.304085 -234.22149 0 Loop time of 0.0393841 on 1 procs for 11 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22055811 -234.221488392 -234.221488392 Force two-norm initial, final = 0.282237 0.047833 Force max component initial, final = 0.25126 0.035825 Final line search alpha, max atom move = 3.68885e-06 1.32153e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032145 | 0.032145 | 0.032145 | 0.0 | 81.62 Neigh | 0.0045171 | 0.0045171 | 0.0045171 | 0.0 | 11.47 Comm | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 2.30 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.001782 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10909 -234.24144 -234.24144 -25.021612 43.266412 -42.259257 -76.071989 -234.24144 0 10938 -234.24266 -234.24266 15.07118 14.264884 20.469109 10.479546 -234.24266 0 Loop time of 0.107378 on 1 procs for 29 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241443037 -234.242660998 -234.242660998 Force two-norm initial, final = 0.219077 0.069439 Force max component initial, final = 0.167102 0.044966 Final line search alpha, max atom move = 1.45507e-06 6.54287e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056248 | 0.056248 | 0.056248 | 0.0 | 52.38 Neigh | 0.045221 | 0.045221 | 0.045221 | 0.0 | 42.11 Comm | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.05 Other | | 0.003806 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10938 -234.25758 -234.25758 -2.0717741 63.251224 -22.257929 -47.208618 -234.25758 0 10940 -234.25762 -234.25762 9.6459869 4.4584104 1.4128867 23.066663 -234.25762 0 Loop time of 0.0535541 on 1 procs for 2 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257584575 -234.257616796 -234.257616796 Force two-norm initial, final = 0.190319 0.0801087 Force max component initial, final = 0.138925 0.0506725 Final line search alpha, max atom move = 1.07482e-06 5.44639e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049663 | 0.049663 | 0.049663 | 0.0 | 92.73 Neigh | 0.001637 | 0.001637 | 0.001637 | 0.0 | 3.06 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.04 Other | | 0.001627 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 4 Dangerous builds = 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 : 10940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10940 -234.26395 -234.26395 12.292981 55.699566 -32.217288 13.396665 -234.26395 0 10948 -234.26457 -234.26457 -23.584481 -33.393797 -12.869706 -24.489942 -234.26457 0 Loop time of 0.0541151 on 1 procs for 8 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263950358 -234.264572697 -234.264572697 Force two-norm initial, final = 0.158088 0.0969019 Force max component initial, final = 0.122335 0.0733285 Final line search alpha, max atom move = 1.86359e-06 1.36654e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051536 | 0.051536 | 0.051536 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.001983 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10948 -234.25973 -234.25973 2.5688471 19.447338 -35.34894 23.608143 -234.25973 0 10986 -234.26013 -234.26013 3.0540808 2.9618252 3.2918372 2.90858 -234.26013 0 Loop time of 0.109949 on 1 procs for 38 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25973021 -234.260126913 -234.260126913 Force two-norm initial, final = 0.105646 0.0132106 Force max component initial, final = 0.0776435 0.0072316 Final line search alpha, max atom move = 5.26259e-05 3.8057e-07 Iterations, force evaluations = 38 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059634 | 0.059634 | 0.059634 | 0.0 | 54.24 Neigh | 0.043108 | 0.043108 | 0.043108 | 0.0 | 39.21 Comm | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.06 Other | | 0.004591 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 44 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 : 10986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10986 -234.24277 -234.24277 52.189479 50.5286 -6.2017308 112.24157 -234.24277 0 11000 -234.24336 -234.24336 1.4320857 -56.326534 32.897138 27.725653 -234.24336 0 11003 -234.24338 -234.24338 8.7346116 11.588954 16.924869 -2.3099884 -234.24338 0 Loop time of 0.042628 on 1 procs for 17 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.242772219 -234.243382065 -234.243382065 Force two-norm initial, final = 0.276635 0.0464929 Force max component initial, final = 0.246537 0.0371858 Final line search alpha, max atom move = 4.10339e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03045 | 0.03045 | 0.03045 | 0.0 | 71.43 Neigh | 0.0074987 | 0.0074987 | 0.0074987 | 0.0 | 17.59 Comm | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 3.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003176 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11003 -234.21481 -234.21481 75.949289 47.033355 19.117354 161.69716 -234.21481 0 11023 -234.2164 -234.2164 3.0846491 -5.6248504 8.472421 6.4063768 -234.2164 0 Loop time of 0.0523109 on 1 procs for 20 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.214808634 -234.21639661 -234.21639661 Force two-norm initial, final = 0.383111 0.0328376 Force max component initial, final = 0.355203 0.0186168 Final line search alpha, max atom move = 5.8247e-06 1.08437e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035557 | 0.035557 | 0.035557 | 0.0 | 67.97 Neigh | 0.011091 | 0.011091 | 0.011091 | 0.0 | 21.20 Comm | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.003811 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 22 Dangerous builds = 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 : 11023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11023 -234.17914 -234.17914 80.673512 11.982355 18.309831 211.72835 -234.17914 0 11048 -234.18235 -234.18235 7.5952976 9.9214877 9.316877 3.5475282 -234.18235 0 Loop time of 0.0573101 on 1 procs for 25 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.179135218 -234.182351991 -234.182351991 Force two-norm initial, final = 0.48263 0.0361021 Force max component initial, final = 0.465192 0.0218076 Final line search alpha, max atom move = 6.76823e-06 1.47599e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037383 | 0.037383 | 0.037383 | 0.0 | 65.23 Neigh | 0.013948 | 0.013948 | 0.013948 | 0.0 | 24.34 Comm | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.003817 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 30 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 : 11048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11048 -234.14082 -234.14082 86.128578 7.7809119 22.672122 227.9327 -234.14082 0 11059 -234.14278 -234.14278 11.042146 18.198338 17.553055 -2.6249547 -234.14278 0 Loop time of 0.0318079 on 1 procs for 11 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 = -234.140816951 -234.142777165 -234.142777165 Force two-norm initial, final = 0.51606 0.0745009 Force max component initial, final = 0.500894 0.0400097 Final line search alpha, max atom move = 1.788e-06 7.15372e-08 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02162 | 0.02162 | 0.02162 | 0.0 | 67.97 Neigh | 0.0069423 | 0.0069423 | 0.0069423 | 0.0 | 21.83 Comm | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002143 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 14 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 : 11059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11059 -234.09876 -234.09876 86.079099 -1.4075479 31.360028 228.28482 -234.09876 0 11075 -234.10174 -234.10174 22.361109 27.720295 39.907163 -0.54413109 -234.10174 0 Loop time of 0.0371771 on 1 procs for 16 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.098757278 -234.101740789 -234.101740789 Force two-norm initial, final = 0.51666 0.111973 Force max component initial, final = 0.501772 0.0877394 Final line search alpha, max atom move = 4.72701e-07 4.14745e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027197 | 0.027197 | 0.027197 | 0.0 | 73.15 Neigh | 0.0060766 | 0.0060766 | 0.0060766 | 0.0 | 16.34 Comm | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002611 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11075 -234.05694 -234.05694 94.414012 -1.2891172 53.550976 230.98018 -234.05694 0 11100 -234.06124 -234.06124 -8.4670469 26.177972 -31.294237 -20.284876 -234.06124 0 11159 -234.06394 -234.06394 16.880264 9.925421 21.595653 19.119717 -234.06394 0 Loop time of 0.15046 on 1 procs for 84 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.056940609 -234.063943306 -234.063943306 Force two-norm initial, final = 0.536645 0.0702297 Force max component initial, final = 0.507785 0.0474828 Final line search alpha, max atom move = 2.09295e-06 9.9379e-08 Iterations, force evaluations = 84 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087612 | 0.087612 | 0.087612 | 0.0 | 58.23 Neigh | 0.047779 | 0.047779 | 0.047779 | 0.0 | 31.76 Comm | 0.0059526 | 0.0059526 | 0.0059526 | 0.0 | 3.96 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.08 Other | | 0.008951 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 105 Dangerous builds = 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 : 11159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11159 -234.02417 -234.02417 84.611518 -13.880558 36.070208 231.64491 -234.02417 0 11200 -234.02613 -234.02613 -7.6369984 -9.4630167 -20.376734 6.9287553 -234.02613 0 11213 -234.02653 -234.02653 11.252316 13.173142 7.7283833 12.855422 -234.02653 0 Loop time of 0.171997 on 1 procs for 54 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.024170812 -234.0265289 -234.0265289 Force two-norm initial, final = 0.524772 0.0489558 Force max component initial, final = 0.509366 0.0289798 Final line search alpha, max atom move = 3.15804e-06 9.15194e-08 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11007 | 0.11007 | 0.11007 | 0.0 | 64.00 Neigh | 0.051906 | 0.051906 | 0.051906 | 0.0 | 30.18 Comm | 0.0035701 | 0.0035701 | 0.0035701 | 0.0 | 2.08 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.05 Other | | 0.006343 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 57 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 : 11213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11213 -233.99145 -233.99145 76.003904 -4.4916583 23.989084 208.51429 -233.99145 0 11275 -233.99349 -233.99349 7.8696181 13.596134 5.9295232 4.0831973 -233.99349 0 Loop time of 0.229895 on 1 procs for 62 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.991448063 -233.993485175 -233.993485175 Force two-norm initial, final = 0.473966 0.0345002 Force max component initial, final = 0.458604 0.0299148 Final line search alpha, max atom move = 1.02015e-05 3.05176e-07 Iterations, force evaluations = 62 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17291 | 0.17291 | 0.17291 | 0.0 | 75.21 Neigh | 0.043863 | 0.043863 | 0.043863 | 0.0 | 19.08 Comm | 0.0041375 | 0.0041375 | 0.0041375 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.05 Other | | 0.008866 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 11275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11275 -233.96446 -233.96446 63.351785 -3.6971844 23.151899 170.60064 -233.96446 0 11292 -233.96557 -233.96557 -9.6620559 -0.65621361 -14.814846 -13.515108 -233.96557 0 Loop time of 0.0743029 on 1 procs for 17 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.964460983 -233.965565946 -233.965565946 Force two-norm initial, final = 0.386987 0.0467829 Force max component initial, final = 0.375298 0.032597 Final line search alpha, max atom move = 6.1171e-06 1.99399e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042024 | 0.042024 | 0.042024 | 0.0 | 56.56 Neigh | 0.028403 | 0.028403 | 0.028403 | 0.0 | 38.23 Comm | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.00257 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11292 -233.94238 -233.94238 31.527772 -23.36952 1.0704747 116.88236 -233.94238 0 11300 -233.94308 -233.94308 23.823382 33.948819 -28.539799 66.061127 -233.94308 0 11380 -233.94432 -233.94432 2.3756782 -7.5761434 0.49975419 14.203424 -233.94432 0 Loop time of 0.255671 on 1 procs for 88 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.942382241 -233.944321214 -233.944321214 Force two-norm initial, final = 0.270424 0.0366949 Force max component initial, final = 0.257179 0.0312505 Final line search alpha, max atom move = 4.88274e-06 1.52588e-07 Iterations, force evaluations = 88 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2057 | 0.2057 | 0.2057 | 0.0 | 80.46 Neigh | 0.032663 | 0.032663 | 0.032663 | 0.0 | 12.78 Comm | 0.0046468 | 0.0046468 | 0.0046468 | 0.0 | 1.82 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Other | | 0.01253 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 71 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 : 11380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11380 -233.92747 -233.92747 28.139888 -33.093521 13.262717 104.25047 -233.92747 0 11392 -233.92779 -233.92779 8.1894758 7.6595918 8.1765768 8.732259 -233.92779 0 Loop time of 0.0548551 on 1 procs for 12 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.927471016 -233.92778778 -233.92778778 Force two-norm initial, final = 0.246757 0.0352733 Force max component initial, final = 0.229412 0.0192133 Final line search alpha, max atom move = 5.21448e-06 1.00187e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019766 | 0.019766 | 0.019766 | 0.0 | 36.03 Neigh | 0.032418 | 0.032418 | 0.032418 | 0.0 | 59.10 Comm | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.001773 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 11392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11392 -233.91661 -233.91661 22.208461 -14.391613 16.591126 64.42587 -233.91661 0 11400 -233.91679 -233.91679 19.197425 29.695072 10.361156 17.536046 -233.91679 0 11401 -233.91679 -233.91679 19.197425 29.695072 10.361156 17.536046 -233.91679 0 Loop time of 0.0490592 on 1 procs for 9 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.916612847 -233.916793707 -233.916793707 Force two-norm initial, final = 0.151952 0.0814719 Force max component initial, final = 0.141786 0.0653631 Final line search alpha, max atom move = 1.07997e-06 7.05901e-08 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031722 | 0.031722 | 0.031722 | 0.0 | 64.66 Neigh | 0.0025609 | 0.0025609 | 0.0025609 | 0.0 | 5.22 Comm | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 1.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.01399 | | | 28.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 11401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11401 -233.91154 -233.91154 25.156864 18.32399 14.053772 43.09283 -233.91154 0 11402 -233.91154 -233.91154 25.156864 18.32399 14.053772 43.09283 -233.91154 0 Loop time of 0.0296509 on 1 procs for 1 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.911535301 -233.911535301 -233.911535301 Force two-norm initial, final = 0.1086 0.1086 Force max component initial, final = 0.0948398 0.0948398 Final line search alpha, max atom move = 8.04451e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027602 | 0.027602 | 0.027602 | 0.0 | 93.09 Neigh | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 2.19 Comm | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.05 Other | | 0.001012 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 11402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11402 -233.91227 -233.91227 25.151537 21.346038 12.887625 41.220949 -233.91227 0 11403 -233.91227 -233.91227 25.151537 21.346038 12.887625 41.220949 -233.91227 0 Loop time of 0.0372021 on 1 procs for 1 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.91227045 -233.91227045 -233.91227045 Force two-norm initial, final = 0.107061 0.107061 Force max component initial, final = 0.0907201 0.0907201 Final line search alpha, max atom move = 8.40981e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034325 | 0.034325 | 0.034325 | 0.0 | 92.27 Neigh | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 2.59 Comm | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.05 Other | | 0.001359 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 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 : 11403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11403 -233.91893 -233.91893 18.807191 38.137331 6.8607797 11.423462 -233.91893 0 11404 -233.91893 -233.91893 18.807191 38.137331 6.8607797 11.423462 -233.91893 0 Loop time of 0.0307131 on 1 procs for 1 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.918926742 -233.918926742 -233.918926742 Force two-norm initial, final = 0.0913581 0.0913581 Force max component initial, final = 0.0839336 0.0839336 Final line search alpha, max atom move = 9.08979e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029078 | 0.029078 | 0.029078 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.001227 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 11404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11404 -233.93098 -233.93098 4.225456 63.577599 -3.6914735 -47.209757 -233.93098 0 11415 -233.93128 -233.93128 1.989571 2.0292046 2.517512 1.4219965 -233.93128 0 Loop time of 0.049649 on 1 procs for 11 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.930977718 -233.931280216 -233.931280216 Force two-norm initial, final = 0.179688 0.0139362 Force max component initial, final = 0.139923 0.00554098 Final line search alpha, max atom move = 6.10352e-05 3.38194e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033404 | 0.033404 | 0.033404 | 0.0 | 67.28 Neigh | 0.0045609 | 0.0045609 | 0.0045609 | 0.0 | 9.19 Comm | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.03 Other | | 0.01082 | | | 21.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 13 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 : 11415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11415 -233.94848 -233.94848 -24.675041 28.866093 -12.194106 -90.697109 -233.94848 0 11436 -233.94883 -233.94883 3.625095 7.5955153 7.5558037 -4.276034 -233.94883 0 Loop time of 0.099102 on 1 procs for 21 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.948479539 -233.948834597 -233.948834597 Force two-norm initial, final = 0.214811 0.0266689 Force max component initial, final = 0.199604 0.0167122 Final line search alpha, max atom move = 9.13031e-06 1.52588e-07 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071705 | 0.071705 | 0.071705 | 0.0 | 72.35 Neigh | 0.022474 | 0.022474 | 0.022474 | 0.0 | 22.68 Comm | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.04 Other | | 0.00317 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 11436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11436 -233.97072 -233.97072 -37.13673 28.993467 -10.103394 -130.30026 -233.97072 0 11448 -233.97138 -233.97138 14.354128 1.56602 14.620748 26.875616 -233.97138 0 Loop time of 0.0555079 on 1 procs for 12 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.970724117 -233.971380355 -233.971380355 Force two-norm initial, final = 0.300765 0.0709194 Force max component initial, final = 0.286735 0.0591536 Final line search alpha, max atom move = 1.28976e-06 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033173 | 0.033173 | 0.033173 | 0.0 | 59.76 Neigh | 0.019126 | 0.019126 | 0.019126 | 0.0 | 34.46 Comm | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.06 Other | | 0.002048 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 11448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11448 -233.99763 -233.99763 -39.59592 15.695011 -4.0431553 -130.43962 -233.99763 0 11479 -233.99967 -233.99967 10.304061 8.152914 10.461895 12.297374 -233.99967 0 Loop time of 0.122129 on 1 procs for 31 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.997633067 -233.999673349 -233.999673349 Force two-norm initial, final = 0.301097 0.0428821 Force max component initial, final = 0.286997 0.0270597 Final line search alpha, max atom move = 3.50222e-06 9.47692e-08 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086924 | 0.086924 | 0.086924 | 0.0 | 71.17 Neigh | 0.012589 | 0.012589 | 0.012589 | 0.0 | 10.31 Comm | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.04 Other | | 0.02067 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 11479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11479 -234.03092 -234.03092 -52.988328 21.014494 -7.1269637 -172.85251 -234.03092 0 11500 -234.03257 -234.03257 12.649109 21.919763 19.653366 -3.6258031 -234.03257 0 11537 -234.0331 -234.0331 10.114553 -2.5499657 15.473607 17.420017 -234.0331 0 Loop time of 0.113468 on 1 procs for 58 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.030917208 -234.03310439 -234.03310439 Force two-norm initial, final = 0.394515 0.0524375 Force max component initial, final = 0.380244 0.0383284 Final line search alpha, max atom move = 3.47136e-06 1.33052e-07 Iterations, force evaluations = 58 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068173 | 0.068173 | 0.068173 | 0.0 | 60.08 Neigh | 0.037001 | 0.037001 | 0.037001 | 0.0 | 32.61 Comm | 0.0030639 | 0.0030639 | 0.0030639 | 0.0 | 2.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.06 Other | | 0.005148 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 11537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11537 -234.06804 -234.06804 -56.541072 14.952874 0.12797348 -184.70406 -234.06804 0 11600 -234.07057 -234.07057 -9.8189947 36.027029 -24.172533 -41.311479 -234.07057 0 11625 -234.07075 -234.07075 5.3250466 -0.26188049 -4.7824355 21.019456 -234.07075 0 Loop time of 0.131783 on 1 procs for 88 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.068043306 -234.070754035 -234.070754035 Force two-norm initial, final = 0.418615 0.0481667 Force max component initial, final = 0.406227 0.0462407 Final line search alpha, max atom move = 3.29986e-06 1.52588e-07 Iterations, force evaluations = 88 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084054 | 0.084054 | 0.084054 | 0.0 | 63.78 Neigh | 0.034669 | 0.034669 | 0.034669 | 0.0 | 26.31 Comm | 0.0048606 | 0.0048606 | 0.0048606 | 0.0 | 3.69 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.08 Other | | 0.008083 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 93 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 : 11625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11625 -234.10776 -234.10776 -63.857415 19.011327 -18.60366 -191.97991 -234.10776 0 11641 -234.10959 -234.10959 24.017314 24.549868 28.398946 19.103128 -234.10959 0 Loop time of 0.0321381 on 1 procs for 16 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.10776492 -234.109589873 -234.109589873 Force two-norm initial, final = 0.437983 0.0977348 Force max component initial, final = 0.422138 0.062431 Final line search alpha, max atom move = 9.98962e-07 6.23663e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025079 | 0.025079 | 0.025079 | 0.0 | 78.03 Neigh | 0.0037928 | 0.0037928 | 0.0037928 | 0.0 | 11.80 Comm | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002201 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 11641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11641 -234.14487 -234.14487 -47.480007 34.056575 15.394967 -191.89156 -234.14487 0 11688 -234.14912 -234.14912 9.319185 13.652722 5.6468205 8.658013 -234.14912 0 Loop time of 0.0769689 on 1 procs for 47 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.144868789 -234.149121568 -234.149121568 Force two-norm initial, final = 0.444729 0.0488831 Force max component initial, final = 0.421839 0.0299994 Final line search alpha, max atom move = 5.08637e-06 1.52588e-07 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049645 | 0.049645 | 0.049645 | 0.0 | 64.50 Neigh | 0.019706 | 0.019706 | 0.019706 | 0.0 | 25.60 Comm | 0.0028465 | 0.0028465 | 0.0028465 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.06 Other | | 0.004724 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 51 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 : 11688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11688 -234.1838 -234.1838 -69.292541 6.4566886 -6.9406476 -207.39366 -234.1838 0 11700 -234.18555 -234.18555 -22.9783 -24.5783 -22.439245 -21.917356 -234.18555 0 11740 -234.18732 -234.18732 5.2276695 13.83121 -6.284249 8.1360473 -234.18732 0 Loop time of 0.0775871 on 1 procs for 52 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.183804504 -234.187317554 -234.187317554 Force two-norm initial, final = 0.468088 0.0461511 Force max component initial, final = 0.45582 0.0303861 Final line search alpha, max atom move = 5.26048e-06 1.59846e-07 Iterations, force evaluations = 52 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053555 | 0.053555 | 0.053555 | 0.0 | 69.03 Neigh | 0.016019 | 0.016019 | 0.016019 | 0.0 | 20.65 Comm | 0.002656 | 0.002656 | 0.002656 | 0.0 | 3.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.09 Other | | 0.005266 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -234.21708 -234.21708 -72.560587 -12.897362 -15.274787 -189.50961 -234.21708 0 11757 -234.21962 -234.21962 32.528525 45.321771 18.188176 34.075628 -234.21962 0 Loop time of 0.0396519 on 1 procs for 17 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217075614 -234.219619268 -234.219619268 Force two-norm initial, final = 0.434214 0.134321 Force max component initial, final = 0.416421 0.0995491 Final line search alpha, max atom move = 3.83198e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027341 | 0.027341 | 0.027341 | 0.0 | 68.95 Neigh | 0.0081725 | 0.0081725 | 0.0081725 | 0.0 | 20.61 Comm | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.002663 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 11757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11757 -234.24268 -234.24268 -37.494531 2.0481974 16.863273 -131.39506 -234.24268 0 11800 -234.24597 -234.24597 54.975722 38.055014 116.21341 10.658742 -234.24597 0 11837 -234.24751 -234.24751 6.166891 8.981027 -2.9640954 12.483741 -234.24751 0 Loop time of 0.107546 on 1 procs for 80 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24268402 -234.247514267 -234.247514267 Force two-norm initial, final = 0.301794 0.0427726 Force max component initial, final = 0.28864 0.0274304 Final line search alpha, max atom move = 5.92859e-06 1.62623e-07 Iterations, force evaluations = 80 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065181 | 0.065181 | 0.065181 | 0.0 | 60.61 Neigh | 0.031634 | 0.031634 | 0.031634 | 0.0 | 29.41 Comm | 0.0046973 | 0.0046973 | 0.0046973 | 0.0 | 4.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.07 Other | | 0.005937 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 92 Dangerous builds = 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 : 11837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11837 -234.26256 -234.26256 -48.579639 -45.61474 9.2290832 -109.35326 -234.26256 0 11848 -234.26322 -234.26322 -10.733785 1.9063382 -16.332594 -17.7751 -234.26322 0 Loop time of 0.029953 on 1 procs for 11 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262559097 -234.263218774 -234.263218774 Force two-norm initial, final = 0.268064 0.0568569 Force max component initial, final = 0.240182 0.0390454 Final line search alpha, max atom move = 4.43739e-06 1.7326e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023283 | 0.023283 | 0.023283 | 0.0 | 77.73 Neigh | 0.0034277 | 0.0034277 | 0.0034277 | 0.0 | 11.44 Comm | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.12 Other | | 0.002297 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 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 : 11848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11848 -234.2664 -234.2664 -41.115825 -57.69088 10.202017 -75.858613 -234.2664 0 11859 -234.26676 -234.26676 5.5440344 5.1094216 4.1872485 7.335433 -234.26676 0 Loop time of 0.047971 on 1 procs for 11 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266399741 -234.26675581 -234.26675581 Force two-norm initial, final = 0.213368 0.0288086 Force max component initial, final = 0.166598 0.0161106 Final line search alpha, max atom move = 8.40763e-06 1.35452e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037789 | 0.037789 | 0.037789 | 0.0 | 78.77 Neigh | 0.0066435 | 0.0066435 | 0.0066435 | 0.0 | 13.85 Comm | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.06 Other | | 0.002357 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 15 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 : 11859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11859 -234.2585 -234.2585 0.69216683 -55.930754 44.31182 13.695434 -234.2585 0 11869 -234.25864 -234.25864 1.7174255 3.5513178 3.2599848 -1.6590262 -234.25864 0 Loop time of 0.060915 on 1 procs for 10 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258500177 -234.258638852 -234.258638852 Force two-norm initial, final = 0.161265 0.0181588 Force max component initial, final = 0.122819 0.00780041 Final line search alpha, max atom move = 3.05176e-05 2.3805e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04193 | 0.04193 | 0.04193 | 0.0 | 68.83 Neigh | 0.016664 | 0.016664 | 0.016664 | 0.0 | 27.36 Comm | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.04 Other | | 0.001536 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 11869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11869 -234.24127 -234.24127 19.97153 -53.656107 52.252629 61.318067 -234.24127 0 11879 -234.24144 -234.24144 3.3764159 2.381834 3.1376358 4.6097779 -234.24144 0 Loop time of 0.039808 on 1 procs for 10 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241265686 -234.24144399 -234.24144399 Force two-norm initial, final = 0.214194 0.0171936 Force max component initial, final = 0.13465 0.0101217 Final line search alpha, max atom move = 2.67672e-05 2.70929e-07 Iterations, force evaluations = 10 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033183 | 0.033183 | 0.033183 | 0.0 | 83.36 Neigh | 0.0041914 | 0.0041914 | 0.0041914 | 0.0 | 10.53 Comm | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.001535 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 11879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11879 -234.22394 -234.22394 56.792589 24.855219 16.121267 129.40128 -234.22394 0 11899 -234.22463 -234.22463 1.533254 3.1930406 -0.91656123 2.3232827 -234.22463 0 Loop time of 0.110168 on 1 procs for 20 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.223937548 -234.224629638 -234.224629638 Force two-norm initial, final = 0.296862 0.0160684 Force max component initial, final = 0.284167 0.00701335 Final line search alpha, max atom move = 3.05176e-05 2.1403e-07 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066817 | 0.066817 | 0.066817 | 0.0 | 60.65 Neigh | 0.01 | 0.01 | 0.01 | 0.0 | 9.08 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 26.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.05 Other | | 0.003637 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 11899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11899 -234.19797 -234.19797 41.786675 -44.497626 46.736727 123.12092 -234.19797 0 11900 -234.198 -234.198 -68.568796 -110.74341 -59.932905 -35.03007 -234.198 0 11935 -234.19914 -234.19914 -0.025274218 -1.3509585 -1.309809 2.5849448 -234.19914 0 Loop time of 0.133795 on 1 procs for 36 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197969641 -234.199139436 -234.199139436 Force two-norm initial, final = 0.313259 0.0147043 Force max component initial, final = 0.270412 0.00567643 Final line search alpha, max atom move = 3.05176e-05 1.73231e-07 Iterations, force evaluations = 36 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093791 | 0.093791 | 0.093791 | 0.0 | 70.10 Neigh | 0.032854 | 0.032854 | 0.032854 | 0.0 | 24.56 Comm | 0.0025413 | 0.0025413 | 0.0025413 | 0.0 | 1.90 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.05 Other | | 0.004522 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 44 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 : 11935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11935 -234.172 -234.172 51.585053 -37.205241 45.686674 146.27373 -234.172 0 11952 -234.17321 -234.17321 11.874434 15.913496 7.5269453 12.182861 -234.17321 0 Loop time of 0.0755641 on 1 procs for 17 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172000423 -234.173210066 -234.173210066 Force two-norm initial, final = 0.355282 0.0505514 Force max component initial, final = 0.3213 0.034969 Final line search alpha, max atom move = 4.36352e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065044 | 0.065044 | 0.065044 | 0.0 | 86.08 Neigh | 0.0065589 | 0.0065589 | 0.0065589 | 0.0 | 8.68 Comm | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.05 Other | | 0.002667 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 11952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11952 -234.14884 -234.14884 68.738765 -8.2572563 50.894392 163.57916 -234.14884 0 11979 -234.15039 -234.15039 3.8656116 3.8469488 2.0004478 5.7494383 -234.15039 0 Loop time of 0.0953209 on 1 procs for 27 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.148843944 -234.150385182 -234.150385182 Force two-norm initial, final = 0.386038 0.0276092 Force max component initial, final = 0.359355 0.0126286 Final line search alpha, max atom move = 1.20827e-05 1.52588e-07 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080657 | 0.080657 | 0.080657 | 0.0 | 84.62 Neigh | 0.0093563 | 0.0093563 | 0.0093563 | 0.0 | 9.82 Comm | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.05 Other | | 0.003507 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 11979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11979 -234.13123 -234.13123 59.668328 -9.9656722 39.176528 149.79413 -234.13123 0 12000 -234.13285 -234.13285 99.95851 57.315587 91.845615 150.71433 -234.13285 0 12021 -234.13366 -234.13366 12.092293 17.52283 6.0438346 12.710214 -234.13366 0 Loop time of 0.136627 on 1 procs for 42 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.131230127 -234.133664029 -234.133664029 Force two-norm initial, final = 0.349138 0.0509388 Force max component initial, final = 0.329131 0.038513 Final line search alpha, max atom move = 3.88517e-06 1.4963e-07 Iterations, force evaluations = 42 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071686 | 0.071686 | 0.071686 | 0.0 | 52.47 Neigh | 0.046101 | 0.046101 | 0.046101 | 0.0 | 33.74 Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 10.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.04 Other | | 0.004281 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12021 -234.12105 -234.12105 61.689176 13.568853 35.246385 136.25229 -234.12105 0 12058 -234.12217 -234.12217 -4.8575193 -10.314651 -3.1523405 -1.1055667 -234.12217 0 Loop time of 0.0689452 on 1 procs for 37 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.121052704 -234.122172381 -234.122172381 Force two-norm initial, final = 0.316773 0.0265091 Force max component initial, final = 0.299422 0.0226717 Final line search alpha, max atom move = 1.64873e-05 3.73795e-07 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046448 | 0.046448 | 0.046448 | 0.0 | 67.37 Neigh | 0.015195 | 0.015195 | 0.015195 | 0.0 | 22.04 Comm | 0.0024288 | 0.0024288 | 0.0024288 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.004817 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 12058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12058 -234.11516 -234.11516 35.163806 -7.007403 17.733995 94.764825 -234.11516 0 12100 -234.11577 -234.11577 -6.7901285 1.0844581 -1.0721146 -20.382729 -234.11577 0 12108 -234.11585 -234.11585 1.3995094 -10.317613 2.610038 11.906103 -234.11585 0 Loop time of 0.0849161 on 1 procs for 50 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.115155862 -234.115845244 -234.115845244 Force two-norm initial, final = 0.216493 0.0358133 Force max component initial, final = 0.208289 0.0261674 Final line search alpha, max atom move = 5.83123e-06 1.52588e-07 Iterations, force evaluations = 50 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054814 | 0.054814 | 0.054814 | 0.0 | 64.55 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 25.26 Comm | 0.0031216 | 0.0031216 | 0.0031216 | 0.0 | 3.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.08 Other | | 0.005428 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 50 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 : 12108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12108 -234.11288 -234.11288 28.914258 -4.0533344 15.35411 75.441999 -234.11288 0 12132 -234.1131 -234.1131 5.8967148 6.9443104 4.1765243 6.5693097 -234.1131 0 Loop time of 0.0433621 on 1 procs for 24 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.112881399 -234.113102183 -234.113102183 Force two-norm initial, final = 0.171823 0.0249188 Force max component initial, final = 0.165835 0.015267 Final line search alpha, max atom move = 1.39746e-05 2.1335e-07 Iterations, force evaluations = 24 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028495 | 0.028495 | 0.028495 | 0.0 | 65.71 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 24.58 Comm | 0.0015724 | 0.0015724 | 0.0015724 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002602 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 28 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 : 12132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12132 -234.11276 -234.11276 18.02765 11.322049 8.550692 34.210211 -234.11276 0 12161 -234.11292 -234.11292 12.018602 13.041707 15.112302 7.9017975 -234.11292 0 Loop time of 0.0804682 on 1 procs for 29 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.112759793 -234.112923622 -234.112923622 Force two-norm initial, final = 0.0822522 0.0510029 Force max component initial, final = 0.0752049 0.0332236 Final line search alpha, max atom move = 3.25581e-06 1.0817e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066996 | 0.066996 | 0.066996 | 0.0 | 83.26 Neigh | 0.0085013 | 0.0085013 | 0.0085013 | 0.0 | 10.56 Comm | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.06 Other | | 0.003321 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 24 Dangerous builds = 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 : 12161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12161 -234.11457 -234.11457 8.4374844 14.133805 11.392586 -0.21393766 -234.11457 0 12162 -234.11457 -234.11457 8.4374844 14.133805 11.392586 -0.21393766 -234.11457 0 Loop time of 0.028425 on 1 procs for 1 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.114567643 -234.114567643 -234.114567643 Force two-norm initial, final = 0.0441589 0.0441589 Force max component initial, final = 0.0310711 0.0310711 Final line search alpha, max atom move = 4.91093e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027167 | 0.027167 | 0.027167 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.0009477 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 12162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12162 -234.1186 -234.1186 -8.8313987 14.993697 0.0725896 -41.560483 -234.1186 0 12177 -234.11876 -234.11876 5.5282383 3.0933089 7.9756749 5.5157312 -234.11876 0 Loop time of 0.070596 on 1 procs for 15 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.118600532 -234.11876485 -234.11876485 Force two-norm initial, final = 0.102522 0.0252409 Force max component initial, final = 0.0913646 0.0175326 Final line search alpha, max atom move = 1.23543e-05 2.16604e-07 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048899 | 0.048899 | 0.048899 | 0.0 | 69.27 Neigh | 0.018171 | 0.018171 | 0.018171 | 0.0 | 25.74 Comm | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.04 Other | | 0.002334 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 12177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12177 -234.12624 -234.12624 -22.772747 7.55417 -10.474631 -65.397779 -234.12624 0 12190 -234.1266 -234.1266 6.5922515 3.815295 10.918913 5.0425467 -234.1266 0 Loop time of 0.067081 on 1 procs for 13 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.126244089 -234.126601061 -234.126601061 Force two-norm initial, final = 0.153653 0.032824 Force max component initial, final = 0.143761 0.0240007 Final line search alpha, max atom move = 6.35763e-06 1.52588e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043777 | 0.043777 | 0.043777 | 0.0 | 65.26 Neigh | 0.0046232 | 0.0046232 | 0.0046232 | 0.0 | 6.89 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 24.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.03 Other | | 0.002064 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 12190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12190 -234.13845 -234.13845 -30.092538 13.831055 -14.057382 -90.051286 -234.13845 0 12200 -234.13918 -234.13918 -7.0859621 -41.052332 17.117981 2.6764654 -234.13918 0 12213 -234.13939 -234.13939 6.2946748 10.631027 -1.8585708 10.111568 -234.13939 0 Loop time of 0.0904751 on 1 procs for 23 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.138447347 -234.139393022 -234.139393022 Force two-norm initial, final = 0.21177 0.0356259 Force max component initial, final = 0.197939 0.0233639 Final line search alpha, max atom move = 7.12231e-06 1.66405e-07 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065926 | 0.065926 | 0.065926 | 0.0 | 72.87 Neigh | 0.020312 | 0.020312 | 0.020312 | 0.0 | 22.45 Comm | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 1.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.00296 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 12213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12213 -234.15638 -234.15638 -37.40349 26.040748 -33.542271 -104.70895 -234.15638 0 12228 -234.15713 -234.15713 25.669179 23.304719 32.203348 21.499469 -234.15713 0 Loop time of 0.050771 on 1 procs for 15 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.156376282 -234.157125595 -234.157125595 Force two-norm initial, final = 0.256139 0.102196 Force max component initial, final = 0.23013 0.0707706 Final line search alpha, max atom move = 8.81548e-07 6.23876e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027951 | 0.027951 | 0.027951 | 0.0 | 55.05 Neigh | 0.0059884 | 0.0059884 | 0.0059884 | 0.0 | 11.79 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 27.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.002759 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 12228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12228 -234.17834 -234.17834 -21.145486 44.491283 -4.7899644 -103.13778 -234.17834 0 12239 -234.17918 -234.17918 11.77499 2.0377158 11.267933 22.019321 -234.17918 0 Loop time of 0.0354068 on 1 procs for 11 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.178343546 -234.179177469 -234.179177469 Force two-norm initial, final = 0.253899 0.0610448 Force max component initial, final = 0.226636 0.0483959 Final line search alpha, max atom move = 2.10479e-06 1.01863e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025057 | 0.025057 | 0.025057 | 0.0 | 70.77 Neigh | 0.0066295 | 0.0066295 | 0.0066295 | 0.0 | 18.72 Comm | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002469 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 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 : 12239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12239 -234.2024 -234.2024 -32.165585 30.887028 -28.65289 -98.730894 -234.2024 0 12300 -234.20468 -234.20468 27.738383 47.496778 9.205132 26.513238 -234.20468 0 12304 -234.20469 -234.20469 1.7128671 -0.080400626 1.7399266 3.4790753 -234.20469 0 Loop time of 0.104304 on 1 procs for 65 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202404642 -234.204687688 -234.204687688 Force two-norm initial, final = 0.245783 0.0125542 Force max component initial, final = 0.21693 0.00764501 Final line search alpha, max atom move = 6.10352e-05 4.66614e-07 Iterations, force evaluations = 65 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069456 | 0.069456 | 0.069456 | 0.0 | 66.59 Neigh | 0.023957 | 0.023957 | 0.023957 | 0.0 | 22.97 Comm | 0.0037251 | 0.0037251 | 0.0037251 | 0.0 | 3.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.12 Other | | 0.007021 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 12304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12304 -234.22784 -234.22784 -34.362257 39.511373 -39.742692 -102.85545 -234.22784 0 12315 -234.22843 -234.22843 8.4993609 8.1388458 9.50993 7.8493068 -234.22843 0 Loop time of 0.0337269 on 1 procs for 11 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.227841514 -234.228431128 -234.228431128 Force two-norm initial, final = 0.263628 0.0372418 Force max component initial, final = 0.225965 0.0208925 Final line search alpha, max atom move = 6.38827e-06 1.33467e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024194 | 0.024194 | 0.024194 | 0.0 | 71.74 Neigh | 0.0058594 | 0.0058594 | 0.0058594 | 0.0 | 17.37 Comm | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002503 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 12 Dangerous builds = 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 : 12315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12315 -234.2469 -234.2469 -14.136604 52.330976 -28.235967 -66.504823 -234.2469 0 12318 -234.24693 -234.24693 26.778278 39.356396 16.927227 24.05121 -234.24693 0 Loop time of 0.0173881 on 1 procs for 3 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246897088 -234.246933097 -234.246933097 Force two-norm initial, final = 0.201326 0.117334 Force max component initial, final = 0.146089 0.086429 Final line search alpha, max atom move = 8.82736e-07 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014254 | 0.014254 | 0.014254 | 0.0 | 81.98 Neigh | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 8.45 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001142 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 12318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12318 -234.25709 -234.25709 21.928148 83.047822 -12.353372 -4.9100057 -234.25709 0 12342 -234.2583 -234.2583 10.248674 14.430903 7.7805522 8.5345665 -234.2583 0 Loop time of 0.049372 on 1 procs for 24 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25709321 -234.258297811 -234.258297811 Force two-norm initial, final = 0.193791 0.0444976 Force max component initial, final = 0.182411 0.0316884 Final line search alpha, max atom move = 3.32631e-06 1.05405e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037231 | 0.037231 | 0.037231 | 0.0 | 75.41 Neigh | 0.0067391 | 0.0067391 | 0.0067391 | 0.0 | 13.65 Comm | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003829 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 12342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12342 -234.25764 -234.25764 27.571348 59.655198 -11.333873 34.392718 -234.25764 0 12370 -234.25792 -234.25792 6.8332008 12.307344 6.888869 1.3033896 -234.25792 0 Loop time of 0.042634 on 1 procs for 28 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257636779 -234.257918059 -234.257918059 Force two-norm initial, final = 0.156292 0.0337946 Force max component initial, final = 0.131031 0.0270305 Final line search alpha, max atom move = 5.64502e-06 1.52588e-07 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033688 | 0.033688 | 0.033688 | 0.0 | 79.02 Neigh | 0.0046673 | 0.0046673 | 0.0046673 | 0.0 | 10.95 Comm | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.11 Other | | 0.002969 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 12370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12370 -234.24516 -234.24516 46.388719 51.97745 0.75313333 86.435574 -234.24516 0 12386 -234.24552 -234.24552 17.875057 3.0735533 27.548672 23.002945 -234.24552 0 Loop time of 0.033041 on 1 procs for 16 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245158965 -234.245515591 -234.245515591 Force two-norm initial, final = 0.226587 0.0794178 Force max component initial, final = 0.189863 0.0605278 Final line search alpha, max atom move = 1.09563e-06 6.6316e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023757 | 0.023757 | 0.023757 | 0.0 | 71.90 Neigh | 0.00597 | 0.00597 | 0.00597 | 0.0 | 18.07 Comm | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002193 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12386 -234.22122 -234.22122 75.860915 32.387955 32.330472 162.86432 -234.22122 0 12400 -234.22227 -234.22227 -15.47717 19.078159 -38.584529 -26.92514 -234.22227 0 12404 -234.22231 -234.22231 5.2708832 6.7579818 8.9246844 0.12998344 -234.22231 0 Loop time of 0.039603 on 1 procs for 18 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.221217902 -234.22230581 -234.22230581 Force two-norm initial, final = 0.379337 0.0279816 Force max component initial, final = 0.357771 0.0196095 Final line search alpha, max atom move = 1.38517e-05 2.71626e-07 Iterations, force evaluations = 18 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027182 | 0.027182 | 0.027182 | 0.0 | 68.64 Neigh | 0.0083153 | 0.0083153 | 0.0083153 | 0.0 | 21.00 Comm | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002657 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 22 Dangerous builds = 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 : 12404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12404 -234.18878 -234.18878 74.079864 19.825151 20.53318 181.88126 -234.18878 0 12434 -234.19106 -234.19106 14.537025 39.77096 14.046873 -10.206758 -234.19106 0 Loop time of 0.0674341 on 1 procs for 30 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.188781993 -234.191063805 -234.191063805 Force two-norm initial, final = 0.416658 0.0967166 Force max component initial, final = 0.399616 0.0874181 Final line search alpha, max atom move = 1.16484e-06 1.01828e-07 Iterations, force evaluations = 30 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042835 | 0.042835 | 0.042835 | 0.0 | 63.52 Neigh | 0.01778 | 0.01778 | 0.01778 | 0.0 | 26.37 Comm | 0.0024934 | 0.0024934 | 0.0024934 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.004268 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 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 : 12434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12434 -234.15199 -234.15199 85.581432 33.961334 28.304823 194.47814 -234.15199 0 12452 -234.15399 -234.15399 4.9101351 6.3200501 5.0855319 3.3248232 -234.15399 0 Loop time of 0.0408778 on 1 procs for 18 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.15198823 -234.153994696 -234.153994696 Force two-norm initial, final = 0.452252 0.0263157 Force max component initial, final = 0.427361 0.0138926 Final line search alpha, max atom move = 1.09834e-05 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028944 | 0.028944 | 0.028944 | 0.0 | 70.81 Neigh | 0.0076156 | 0.0076156 | 0.0076156 | 0.0 | 18.63 Comm | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002896 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 20 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 : 12452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12452 -234.11103 -234.11103 74.491223 -16.724991 19.375712 220.82295 -234.11103 0 12500 -234.11469 -234.11469 28.230325 -9.1514922 67.026648 26.81582 -234.11469 0 12529 -234.11499 -234.11499 1.1906447 4.1860606 -1.4334518 0.81932523 -234.11499 0 Loop time of 0.11679 on 1 procs for 77 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.111033812 -234.114993094 -234.114993094 Force two-norm initial, final = 0.502567 0.0165051 Force max component initial, final = 0.485354 0.0092049 Final line search alpha, max atom move = 3.05176e-05 2.80911e-07 Iterations, force evaluations = 77 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074839 | 0.074839 | 0.074839 | 0.0 | 64.08 Neigh | 0.030368 | 0.030368 | 0.030368 | 0.0 | 26.00 Comm | 0.0043342 | 0.0043342 | 0.0043342 | 0.0 | 3.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.11 Other | | 0.007099 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 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 : 12529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12529 -234.07269 -234.07269 67.133621 -25.553762 12.346055 214.60857 -234.07269 0 12572 -234.075 -234.075 0.61112623 1.5644819 1.4863627 -1.2174659 -234.075 0 Loop time of 0.0840082 on 1 procs for 43 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 = -234.072687274 -234.075002752 -234.075002752 Force two-norm initial, final = 0.486612 0.0121047 Force max component initial, final = 0.471794 0.00344082 Final line search alpha, max atom move = 6.10352e-05 2.10011e-07 Iterations, force evaluations = 43 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052274 | 0.052274 | 0.052274 | 0.0 | 62.22 Neigh | 0.023274 | 0.023274 | 0.023274 | 0.0 | 27.70 Comm | 0.003176 | 0.003176 | 0.003176 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.08 Other | | 0.005218 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 58 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 : 12572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12572 -234.03479 -234.03479 66.689579 -24.417221 16.62666 207.8593 -234.03479 0 12600 -234.03703 -234.03703 4.8467888 22.029173 -0.68719825 -6.8016079 -234.03703 0 12639 -234.03754 -234.03754 5.2270538 6.5619652 7.1715259 1.9476703 -234.03754 0 Loop time of 0.111939 on 1 procs for 67 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.034785646 -234.037542996 -234.037542996 Force two-norm initial, final = 0.472731 0.0243077 Force max component initial, final = 0.457045 0.0157723 Final line search alpha, max atom move = 1.88655e-05 2.97553e-07 Iterations, force evaluations = 67 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072445 | 0.072445 | 0.072445 | 0.0 | 64.72 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 24.97 Comm | 0.0041039 | 0.0041039 | 0.0041039 | 0.0 | 3.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.10 Other | | 0.007319 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 12639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12639 -234.00225 -234.00225 69.694759 -11.707476 24.579197 196.21256 -234.00225 0 12672 -234.0044 -234.0044 11.217546 14.133335 6.9190394 12.600264 -234.0044 0 Loop time of 0.059978 on 1 procs for 33 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 = -234.002250006 -234.004398218 -234.004398218 Force two-norm initial, final = 0.446707 0.0468788 Force max component initial, final = 0.431519 0.0310941 Final line search alpha, max atom move = 4.9073e-06 1.52588e-07 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04086 | 0.04086 | 0.04086 | 0.0 | 68.13 Neigh | 0.012907 | 0.012907 | 0.012907 | 0.0 | 21.52 Comm | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.004087 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 12672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12672 -233.97577 -233.97577 67.094606 -2.3401136 25.617711 178.00622 -233.97577 0 12700 -233.977 -233.977 -7.8353453 -24.215847 -0.039736041 0.74954754 -233.977 0 12727 -233.97736 -233.97736 -4.7295748 -6.9894504 -5.9019039 -1.2973702 -233.97736 0 Loop time of 0.099035 on 1 procs for 55 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.97577415 -233.977355757 -233.977355757 Force two-norm initial, final = 0.40181 0.0231362 Force max component initial, final = 0.391558 0.0153796 Final line search alpha, max atom move = 2.74093e-05 4.21544e-07 Iterations, force evaluations = 55 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062059 | 0.062059 | 0.062059 | 0.0 | 62.66 Neigh | 0.026924 | 0.026924 | 0.026924 | 0.0 | 27.19 Comm | 0.0037134 | 0.0037134 | 0.0037134 | 0.0 | 3.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.09 Other | | 0.006237 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 64 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 : 12727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12727 -233.95512 -233.95512 37.152754 -27.973732 11.768172 127.66382 -233.95512 0 12759 -233.95629 -233.95629 -4.9234003 -5.0976999 3.9489606 -13.621461 -233.95629 0 Loop time of 0.0471239 on 1 procs for 32 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.95512393 -233.956291461 -233.956291461 Force two-norm initial, final = 0.294514 0.0360651 Force max component initial, final = 0.28088 0.0299648 Final line search alpha, max atom move = 5.67665e-06 1.701e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032597 | 0.032597 | 0.032597 | 0.0 | 69.17 Neigh | 0.01007 | 0.01007 | 0.01007 | 0.0 | 21.37 Comm | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.002814 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 12759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12759 -233.94022 -233.94022 21.310429 -29.541117 18.196255 75.27615 -233.94022 0 12800 -233.94082 -233.94082 4.2912175 13.846118 -6.8787713 5.9063054 -233.94082 0 12808 -233.94087 -233.94087 3.7741332 0.062979832 10.246179 1.0132411 -233.94087 0 Loop time of 0.0778501 on 1 procs for 49 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.940224184 -233.940872944 -233.940872944 Force two-norm initial, final = 0.18749 0.0268002 Force max component initial, final = 0.165643 0.0225472 Final line search alpha, max atom move = 1.38516e-05 3.12315e-07 Iterations, force evaluations = 49 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05285 | 0.05285 | 0.05285 | 0.0 | 67.89 Neigh | 0.016948 | 0.016948 | 0.016948 | 0.0 | 21.77 Comm | 0.0027905 | 0.0027905 | 0.0027905 | 0.0 | 3.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.09 Other | | 0.005168 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 12808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12808 -233.93052 -233.93052 17.592995 -21.429274 19.728386 54.479874 -233.93052 0 12848 -233.93106 -233.93106 -2.1983024 -2.9359696 -1.5825589 -2.0763788 -233.93106 0 Loop time of 0.0633521 on 1 procs for 40 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.930519589 -233.931062767 -233.931062767 Force two-norm initial, final = 0.137607 0.0114037 Force max component initial, final = 0.11989 0.00646205 Final line search alpha, max atom move = 6.10352e-05 3.94412e-07 Iterations, force evaluations = 40 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043231 | 0.043231 | 0.043231 | 0.0 | 68.24 Neigh | 0.013655 | 0.013655 | 0.013655 | 0.0 | 21.55 Comm | 0.0021856 | 0.0021856 | 0.0021856 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.10 Other | | 0.004216 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 12848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12848 -233.92636 -233.92636 3.4719961 -13.971529 2.6523304 21.735187 -233.92636 0 12849 -233.92636 -233.92636 3.4719961 -13.971529 2.6523304 21.735187 -233.92636 0 Loop time of 0.026011 on 1 procs for 1 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.926363008 -233.926363008 -233.926363008 Force two-norm initial, final = 0.0587551 0.0587551 Force max component initial, final = 0.047834 0.047834 Final line search alpha, max atom move = 3.18995e-06 1.52588e-07 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024028 | 0.024028 | 0.024028 | 0.0 | 92.37 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 2.61 Comm | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Other | | 0.0009356 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 12849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12849 -233.92734 -233.92734 3.4463046 -10.255932 1.3627421 19.232103 -233.92734 0 12850 -233.92734 -233.92734 3.4463046 -10.255932 1.3627421 19.232103 -233.92734 0 Loop time of 0.0346971 on 1 procs for 1 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.927344409 -233.927344409 -233.927344409 Force two-norm initial, final = 0.0496553 0.0496553 Force max component initial, final = 0.0423253 0.0423253 Final line search alpha, max atom move = 3.60512e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032619 | 0.032619 | 0.032619 | 0.0 | 94.01 Neigh | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 1.84 Comm | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001048 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 12850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12850 -233.93393 -233.93393 -2.7739142 7.3355033 -5.4387599 -10.218486 -233.93393 0 12854 -233.93393 -233.93393 1.0631005 -3.1467437 2.6882042 3.6478411 -233.93393 0 Loop time of 0.031235 on 1 procs for 4 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.93392553 -233.933927164 -233.933927164 Force two-norm initial, final = 0.0311635 0.014414 Force max component initial, final = 0.0224885 0.00802825 Final line search alpha, max atom move = 3.05176e-05 2.45003e-07 Iterations, force evaluations = 4 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028124 | 0.028124 | 0.028124 | 0.0 | 90.04 Neigh | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 3.12 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.001598 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 12854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12854 -233.9457 -233.9457 -13.795318 22.42274 -9.2065959 -54.602097 -233.9457 0 12866 -233.94584 -233.94584 2.8024623 -1.074629 3.1361362 6.3458796 -233.94584 0 Loop time of 0.066771 on 1 procs for 12 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.945699432 -233.945843599 -233.945843599 Force two-norm initial, final = 0.134655 0.0190509 Force max component initial, final = 0.120165 0.0139669 Final line search alpha, max atom move = 2.185e-05 3.05176e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058131 | 0.058131 | 0.058131 | 0.0 | 87.06 Neigh | 0.0056214 | 0.0056214 | 0.0056214 | 0.0 | 8.42 Comm | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.05 Other | | 0.001987 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 12866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12866 -233.96252 -233.96252 -24.559402 24.627655 -13.14287 -85.162991 -233.96252 0 12890 -233.96298 -233.96298 8.7437332 3.3649925 13.460468 9.4057396 -233.96298 0 Loop time of 0.0541861 on 1 procs for 24 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.96252153 -233.962979687 -233.962979687 Force two-norm initial, final = 0.202596 0.0418104 Force max component initial, final = 0.187412 0.0296199 Final line search alpha, max atom move = 5.15153e-06 1.52588e-07 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031029 | 0.031029 | 0.031029 | 0.0 | 57.26 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 34.19 Comm | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.002946 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 12890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12890 -233.98484 -233.98484 -33.94687 23.263804 -5.8317334 -119.27268 -233.98484 0 12900 -233.9854 -233.9854 2.9716146 -2.9881235 9.8565567 2.0464105 -233.9854 0 12907 -233.9856 -233.9856 -4.5300872 -4.1514904 -13.578684 4.1399129 -233.9856 0 Loop time of 0.0436921 on 1 procs for 17 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.984841121 -233.985596355 -233.985596355 Force two-norm initial, final = 0.27209 0.0359456 Force max component initial, final = 0.262443 0.0298732 Final line search alpha, max atom move = 5.55977e-06 1.66088e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029383 | 0.029383 | 0.029383 | 0.0 | 67.25 Neigh | 0.009654 | 0.009654 | 0.009654 | 0.0 | 22.10 Comm | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 3.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 12907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12907 -234.01236 -234.01236 -60.428899 9.26522 -33.663234 -156.88868 -234.01236 0 12926 -234.01376 -234.01376 7.1778618 -7.400454 7.2472916 21.686748 -234.01376 0 Loop time of 0.0374329 on 1 procs for 19 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.01235965 -234.013759013 -234.013759013 Force two-norm initial, final = 0.362192 0.0574198 Force max component initial, final = 0.345175 0.0477211 Final line search alpha, max atom move = 3.36471e-06 1.60568e-07 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027607 | 0.027607 | 0.027607 | 0.0 | 73.75 Neigh | 0.0059891 | 0.0059891 | 0.0059891 | 0.0 | 16.00 Comm | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002576 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 12926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12926 -234.04518 -234.04518 -56.031148 5.7227871 -11.247078 -162.56915 -234.04518 0 12956 -234.0473 -234.0473 3.1692766 3.5440807 8.9047518 -2.9410026 -234.0473 0 Loop time of 0.047348 on 1 procs for 30 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.04517677 -234.047298013 -234.047298013 Force two-norm initial, final = 0.370516 0.029578 Force max component initial, final = 0.357596 0.0195832 Final line search alpha, max atom move = 9.9224e-06 1.94313e-07 Iterations, force evaluations = 30 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032719 | 0.032719 | 0.032719 | 0.0 | 69.10 Neigh | 0.009532 | 0.009532 | 0.009532 | 0.0 | 20.13 Comm | 0.0022786 | 0.0022786 | 0.0022786 | 0.0 | 4.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.002782 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 27 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12956 -234.08181 -234.08181 -61.176375 21.915841 -6.9410505 -198.50392 -234.08181 0 12999 -234.08489 -234.08489 -4.9575044 -2.2933017 -2.2653716 -10.31384 -234.08489 0 Loop time of 0.0786221 on 1 procs for 43 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.081814253 -234.08488893 -234.08488893 Force two-norm initial, final = 0.451601 0.0329175 Force max component initial, final = 0.436554 0.0226877 Final line search alpha, max atom move = 7.52973e-06 1.70833e-07 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047813 | 0.047813 | 0.047813 | 0.0 | 60.81 Neigh | 0.022799 | 0.022799 | 0.022799 | 0.0 | 29.00 Comm | 0.0031385 | 0.0031385 | 0.0031385 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.004808 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 52 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12999 -234.12097 -234.12097 -70.072033 18.477264 -16.254545 -212.43882 -234.12097 0 13000 -234.12108 -234.12108 77.70707 126.62437 103.72985 2.7669833 -234.12108 0 13022 -234.1233 -234.1233 4.4319003 0.45916641 0.69174148 12.144793 -234.1233 0 Loop time of 0.0452149 on 1 procs for 23 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.120973635 -234.123295149 -234.123295149 Force two-norm initial, final = 0.482545 0.0423253 Force max component initial, final = 0.467107 0.0267115 Final line search alpha, max atom move = 4.73476e-06 1.26472e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032634 | 0.032634 | 0.032634 | 0.0 | 72.17 Neigh | 0.0077989 | 0.0077989 | 0.0077989 | 0.0 | 17.25 Comm | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 3.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003211 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 13022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13022 -234.15841 -234.15841 -63.778533 12.250268 -13.038615 -190.54725 -234.15841 0 13060 -234.16226 -234.16226 10.124144 11.219943 11.824223 7.328266 -234.16226 0 Loop time of 0.075928 on 1 procs for 38 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.158409306 -234.162263075 -234.162263075 Force two-norm initial, final = 0.429312 0.0473015 Force max component initial, final = 0.418876 0.0259871 Final line search alpha, max atom move = 3.75211e-06 9.75064e-08 Iterations, force evaluations = 38 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056303 | 0.056303 | 0.056303 | 0.0 | 74.15 Neigh | 0.012944 | 0.012944 | 0.012944 | 0.0 | 17.05 Comm | 0.002193 | 0.002193 | 0.002193 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.004426 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 13060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13060 -234.19505 -234.19505 -62.743235 6.0906026 -1.6709084 -192.6494 -234.19505 0 13100 -234.198 -234.198 -92.795646 -100.85921 -50.593002 -126.93473 -234.198 0 13112 -234.19829 -234.19829 5.3307351 6.0399097 -9.9679914 19.920287 -234.19829 0 Loop time of 0.201421 on 1 procs for 52 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.195050955 -234.198288433 -234.198288433 Force two-norm initial, final = 0.431556 0.0541972 Force max component initial, final = 0.423398 0.0437943 Final line search alpha, max atom move = 2.07675e-06 9.09496e-08 Iterations, force evaluations = 52 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13743 | 0.13743 | 0.13743 | 0.0 | 68.23 Neigh | 0.040244 | 0.040244 | 0.040244 | 0.0 | 19.98 Comm | 0.0039184 | 0.0039184 | 0.0039184 | 0.0 | 1.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.04 Other | | 0.01972 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 60 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 : 13112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13112 -234.22602 -234.22602 -66.633046 -17.762911 -20.45675 -161.67948 -234.22602 0 13123 -234.22723 -234.22723 11.574061 20.444036 -11.162759 25.440906 -234.22723 0 Loop time of 0.0763011 on 1 procs for 11 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226017682 -234.227230173 -234.227230173 Force two-norm initial, final = 0.370936 0.082271 Force max component initial, final = 0.35526 0.0559141 Final line search alpha, max atom move = 1.36448e-06 7.62939e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067066 | 0.067066 | 0.067066 | 0.0 | 87.90 Neigh | 0.0058198 | 0.0058198 | 0.0058198 | 0.0 | 7.63 Comm | 0.001085 | 0.001085 | 0.001085 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Other | | 0.0023 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 13123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13123 -234.24586 -234.24586 -48.685177 -17.527049 -14.062516 -114.46596 -234.24586 0 13161 -234.24882 -234.24882 3.2181687 5.3411687 2.1685536 2.1447836 -234.24882 0 Loop time of 0.13572 on 1 procs for 38 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245862198 -234.248815669 -234.248815669 Force two-norm initial, final = 0.272544 0.0249751 Force max component initial, final = 0.251467 0.0117307 Final line search alpha, max atom move = 1.30076e-05 1.52588e-07 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086579 | 0.086579 | 0.086579 | 0.0 | 63.79 Neigh | 0.011921 | 0.011921 | 0.011921 | 0.0 | 8.78 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 23.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.05 Other | | 0.004973 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 30 Dangerous builds = 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 : 13161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13161 -234.25824 -234.25824 -40.003758 -41.586862 11.754076 -90.178489 -234.25824 0 13179 -234.25874 -234.25874 8.5798845 24.184654 2.7656312 -1.2106315 -234.25874 0 Loop time of 0.0758021 on 1 procs for 18 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258239592 -234.258735431 -234.258735431 Force two-norm initial, final = 0.223352 0.0634318 Force max component initial, final = 0.198079 0.0531212 Final line search alpha, max atom move = 2.97388e-06 1.57976e-07 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051787 | 0.051787 | 0.051787 | 0.0 | 68.32 Neigh | 0.02028 | 0.02028 | 0.02028 | 0.0 | 26.75 Comm | 0.001302 | 0.001302 | 0.001302 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.002393 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 13179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13179 -234.25655 -234.25655 -11.241486 -27.749162 26.364695 -32.339993 -234.25655 0 13190 -234.25679 -234.25679 25.305191 38.097128 17.006721 20.811725 -234.25679 0 Loop time of 0.0443311 on 1 procs for 11 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256551067 -234.256790859 -234.256790859 Force two-norm initial, final = 0.113498 0.104596 Force max component initial, final = 0.0710266 0.0836783 Final line search alpha, max atom move = 5.69705e-07 4.7672e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036984 | 0.036984 | 0.036984 | 0.0 | 83.43 Neigh | 0.0043881 | 0.0043881 | 0.0043881 | 0.0 | 9.90 Comm | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.002013 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 13190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13190 -234.24369 -234.24369 29.322664 -14.220742 51.958846 50.229889 -234.24369 0 13200 -234.24393 -234.24393 0.35864095 2.1284769 -0.56865135 -0.48390273 -234.24393 0 13206 -234.24409 -234.24409 -11.680721 0.67243376 -24.401979 -11.312618 -234.24409 0 Loop time of 0.069298 on 1 procs for 16 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243689761 -234.244093475 -234.244093475 Force two-norm initial, final = 0.162836 0.0612192 Force max component initial, final = 0.114105 0.0535825 Final line search alpha, max atom move = 3.0817e-06 1.65125e-07 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057359 | 0.057359 | 0.057359 | 0.0 | 82.77 Neigh | 0.0076776 | 0.0076776 | 0.0076776 | 0.0 | 11.08 Comm | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 2.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.002789 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 13206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13206 -234.22255 -234.22255 12.698944 -51.03034 18.965367 70.161807 -234.22255 0 13215 -234.22295 -234.22295 6.0870913 18.316049 -3.9193265 3.8645511 -234.22295 0 Loop time of 0.025012 on 1 procs for 9 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22255432 -234.222947736 -234.222947736 Force two-norm initial, final = 0.200924 0.0450073 Force max component initial, final = 0.154094 0.0402399 Final line search alpha, max atom move = 3.79196e-06 1.52588e-07 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019396 | 0.019396 | 0.019396 | 0.0 | 77.55 Neigh | 0.0030925 | 0.0030925 | 0.0030925 | 0.0 | 12.36 Comm | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001735 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 13215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13215 -234.20528 -234.20528 60.144921 41.121114 6.6073333 132.70632 -234.20528 0 13235 -234.20619 -234.20619 6.9599625 11.010532 3.2346709 6.6346841 -234.20619 0 Loop time of 0.041887 on 1 procs for 20 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.20528479 -234.206190966 -234.206190966 Force two-norm initial, final = 0.311864 0.0327643 Force max component initial, final = 0.291466 0.0241863 Final line search alpha, max atom move = 6.30886e-06 1.52588e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029225 | 0.029225 | 0.029225 | 0.0 | 69.77 Neigh | 0.0084159 | 0.0084159 | 0.0084159 | 0.0 | 20.09 Comm | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.07 Other | | 0.002815 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 13235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13235 -234.17674 -234.17674 50.293094 -32.698493 44.016874 139.5609 -234.17674 0 13280 -234.17818 -234.17818 13.980949 25.020556 -17.335825 34.258116 -234.17818 0 Loop time of 0.073549 on 1 procs for 45 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17674415 -234.178184304 -234.178184304 Force two-norm initial, final = 0.336994 0.101722 Force max component initial, final = 0.306563 0.0752428 Final line search alpha, max atom move = 9.49198e-07 7.14204e-08 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050966 | 0.050966 | 0.050966 | 0.0 | 69.29 Neigh | 0.015006 | 0.015006 | 0.015006 | 0.0 | 20.40 Comm | 0.002496 | 0.002496 | 0.002496 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005023 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 38 Dangerous builds = 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 : 13280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13280 -234.14926 -234.14926 66.334464 -7.6992771 22.495854 184.20681 -234.14926 0 13300 -234.15045 -234.15045 -3.9429569 3.7626747 -15.674655 0.083110008 -234.15045 0 13306 -234.15053 -234.15053 24.054355 34.119587 13.813455 24.230023 -234.15053 0 Loop time of 0.052022 on 1 procs for 26 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 = -234.149258233 -234.150528816 -234.150528816 Force two-norm initial, final = 0.416666 0.0973615 Force max component initial, final = 0.404678 0.0749827 Final line search alpha, max atom move = 1.01749e-06 7.62939e-08 Iterations, force evaluations = 26 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036602 | 0.036602 | 0.036602 | 0.0 | 70.36 Neigh | 0.010109 | 0.010109 | 0.010109 | 0.0 | 19.43 Comm | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 3.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.003502 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 13306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13306 -234.12533 -234.12533 79.556983 12.187696 49.939758 176.5435 -234.12533 0 13341 -234.12673 -234.12673 12.009399 6.9907835 12.409172 16.628241 -234.12673 0 Loop time of 0.063236 on 1 procs for 35 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125332056 -234.126733537 -234.126733537 Force two-norm initial, final = 0.411585 0.0492393 Force max component initial, final = 0.387895 0.0365304 Final line search alpha, max atom move = 2.69978e-06 9.86239e-08 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040812 | 0.040812 | 0.040812 | 0.0 | 64.54 Neigh | 0.016029 | 0.016029 | 0.016029 | 0.0 | 25.35 Comm | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.07 Other | | 0.004046 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 38 Dangerous builds = 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 : 13341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13341 -234.10767 -234.10767 63.520334 -6.9228013 42.043015 155.44079 -234.10767 0 13380 -234.10864 -234.10864 7.526084 1.4049028 10.333583 10.839766 -234.10864 0 Loop time of 0.0730669 on 1 procs for 39 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 = -234.107673428 -234.108639073 -234.108639073 Force two-norm initial, final = 0.358941 0.0348669 Force max component initial, final = 0.341598 0.023818 Final line search alpha, max atom move = 5.29486e-06 1.26113e-07 Iterations, force evaluations = 39 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049986 | 0.049986 | 0.049986 | 0.0 | 68.41 Neigh | 0.015282 | 0.015282 | 0.015282 | 0.0 | 20.92 Comm | 0.0025334 | 0.0025334 | 0.0025334 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.08 Other | | 0.005205 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 37 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 : 13380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13380 -234.09574 -234.09574 51.628754 -6.1150143 33.154513 127.84676 -234.09574 0 13400 -234.09637 -234.09637 5.3776688 -0.22697113 -1.4873294 17.847307 -234.09637 0 13418 -234.09652 -234.09652 1.6108665 2.6819309 2.6827113 -0.53204265 -234.09652 0 Loop time of 0.0630472 on 1 procs for 38 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.095735109 -234.096522731 -234.096522731 Force two-norm initial, final = 0.296853 0.010948 Force max component initial, final = 0.281003 0.00589744 Final line search alpha, max atom move = 6.10352e-05 3.59951e-07 Iterations, force evaluations = 38 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042434 | 0.042434 | 0.042434 | 0.0 | 67.30 Neigh | 0.014044 | 0.014044 | 0.014044 | 0.0 | 22.27 Comm | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.00417 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13418 -234.08923 -234.08923 35.324217 0.48475215 18.43889 87.049009 -234.08923 0 13461 -234.08975 -234.08975 0.46701486 -2.5871218 -0.33205339 4.3202197 -234.08975 0 Loop time of 0.0719299 on 1 procs for 43 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.089230707 -234.089751175 -234.089751175 Force two-norm initial, final = 0.19997 0.0154259 Force max component initial, final = 0.191359 0.00949667 Final line search alpha, max atom move = 3.05176e-05 2.89815e-07 Iterations, force evaluations = 43 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046277 | 0.046277 | 0.046277 | 0.0 | 64.34 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 25.74 Comm | 0.0026047 | 0.0026047 | 0.0026047 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.07 Other | | 0.004487 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 48 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 : 13461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13461 -234.08676 -234.08676 21.657497 -1.8360454 8.5719452 58.236592 -234.08676 0 13473 -234.08682 -234.08682 0.25360314 -1.0462037 1.0678616 0.73915151 -234.08682 0 Loop time of 0.026016 on 1 procs for 12 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.086764206 -234.086815957 -234.086815957 Force two-norm initial, final = 0.130486 0.0099528 Force max component initial, final = 0.128035 0.00234792 Final line search alpha, max atom move = 0.00012207 2.86611e-07 Iterations, force evaluations = 12 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019595 | 0.019595 | 0.019595 | 0.0 | 75.32 Neigh | 0.0038557 | 0.0038557 | 0.0038557 | 0.0 | 14.82 Comm | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.00172 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 12 Dangerous builds = 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 : 13473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13473 -234.08651 -234.08651 9.5636104 1.4948096 4.0286473 23.167374 -234.08651 0 13474 -234.08651 -234.08651 9.5636104 1.4948096 4.0286473 23.167374 -234.08651 0 Loop time of 0.0149889 on 1 procs for 1 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.086514713 -234.086514713 -234.086514713 Force two-norm initial, final = 0.052559 0.052559 Force max component initial, final = 0.0509372 0.0509372 Final line search alpha, max atom move = 2.99561e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012733 | 0.012733 | 0.012733 | 0.0 | 84.95 Neigh | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 4.26 Comm | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.15 Other | | 0.001175 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 13474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13474 -234.08846 -234.08846 6.7334273 5.1595575 1.209216 13.831508 -234.08846 0 13475 -234.08846 -234.08846 6.7334273 5.1595575 1.209216 13.831508 -234.08846 0 Loop time of 0.0169761 on 1 procs for 1 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.08845709 -234.08845709 -234.08845709 Force two-norm initial, final = 0.03459 0.03459 Force max component initial, final = 0.0304108 0.0304108 Final line search alpha, max atom move = 1.00351e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01406 | 0.01406 | 0.01406 | 0.0 | 82.82 Neigh | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 5.81 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001438 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 13475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13475 -234.09312 -234.09312 -7.342191 11.280121 -7.1879409 -26.118753 -234.09312 0 13486 -234.09325 -234.09325 6.292033 13.440082 6.1509467 -0.71492935 -234.09325 0 Loop time of 0.0363359 on 1 procs for 11 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 = -234.093124721 -234.093247117 -234.093247117 Force two-norm initial, final = 0.071266 0.0343595 Force max component initial, final = 0.0574262 0.0295484 Final line search alpha, max atom move = 1.0328e-05 3.05176e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026074 | 0.026074 | 0.026074 | 0.0 | 71.76 Neigh | 0.0061948 | 0.0061948 | 0.0061948 | 0.0 | 17.05 Comm | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002832 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 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 : 13486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13486 -234.10169 -234.10169 -18.698017 23.120574 -8.2488715 -70.965752 -234.10169 0 13500 -234.10203 -234.10203 4.250871 9.7701828 1.7897024 1.192728 -234.10203 0 13511 -234.1021 -234.1021 5.6130237 8.661281 2.5993603 5.5784297 -234.1021 0 Loop time of 0.0492871 on 1 procs for 25 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.101686991 -234.102104405 -234.102104405 Force two-norm initial, final = 0.171185 0.0246058 Force max component initial, final = 0.156023 0.0190394 Final line search alpha, max atom move = 1.60287e-05 3.05176e-07 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034451 | 0.034451 | 0.034451 | 0.0 | 69.90 Neigh | 0.0097985 | 0.0097985 | 0.0097985 | 0.0 | 19.88 Comm | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 3.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003344 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 13511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13511 -234.11554 -234.11554 -29.835471 21.770467 -18.343968 -92.932914 -234.11554 0 13536 -234.11604 -234.11604 1.5957195 -0.30961311 0.50218156 4.5945901 -234.11604 0 Loop time of 0.115244 on 1 procs for 25 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.115536506 -234.116041005 -234.116041005 Force two-norm initial, final = 0.218758 0.0168312 Force max component initial, final = 0.204302 0.010102 Final line search alpha, max atom move = 3.05176e-05 3.08287e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068294 | 0.068294 | 0.068294 | 0.0 | 59.26 Neigh | 0.026716 | 0.026716 | 0.026716 | 0.0 | 23.18 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 14.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.05 Other | | 0.003652 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 13536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13536 -234.13445 -234.13445 -41.830938 15.669362 -26.357369 -114.80481 -234.13445 0 13557 -234.13549 -234.13549 7.2093315 4.3501676 9.7388279 7.5389991 -234.13549 0 Loop time of 0.0574911 on 1 procs for 21 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.13445345 -234.135493797 -234.135493797 Force two-norm initial, final = 0.270045 0.0342901 Force max component initial, final = 0.25236 0.0214047 Final line search alpha, max atom move = 7.1287e-06 1.52588e-07 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046911 | 0.046911 | 0.046911 | 0.0 | 81.60 Neigh | 0.0049009 | 0.0049009 | 0.0049009 | 0.0 | 8.52 Comm | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.004081 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 13557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13557 -234.1587 -234.1587 -40.92714 24.824056 -22.496459 -125.10902 -234.1587 0 13580 -234.15981 -234.15981 10.334017 7.5446667 9.8665508 13.590834 -234.15981 0 Loop time of 0.04368 on 1 procs for 23 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.158697489 -234.159809349 -234.159809349 Force two-norm initial, final = 0.293016 0.0448271 Force max component initial, final = 0.274967 0.0298748 Final line search alpha, max atom move = 3.43794e-06 1.02708e-07 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031369 | 0.031369 | 0.031369 | 0.0 | 71.81 Neigh | 0.0080247 | 0.0080247 | 0.0080247 | 0.0 | 18.37 Comm | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.002832 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 13580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13580 -234.18566 -234.18566 -36.110873 35.563598 -25.383957 -118.51226 -234.18566 0 13600 -234.18682 -234.18682 -62.186633 -80.500188 -78.191117 -27.868593 -234.18682 0 13612 -234.18715 -234.18715 9.0720356 6.1863755 18.641454 2.3882771 -234.18715 0 Loop time of 0.082201 on 1 procs for 32 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.185659977 -234.187149843 -234.187149843 Force two-norm initial, final = 0.287046 0.0494844 Force max component initial, final = 0.260428 0.0409621 Final line search alpha, max atom move = 3.51353e-06 1.43921e-07 Iterations, force evaluations = 32 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065122 | 0.065122 | 0.065122 | 0.0 | 79.22 Neigh | 0.011691 | 0.011691 | 0.011691 | 0.0 | 14.22 Comm | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 2.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.05 Other | | 0.003459 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13612 -234.21333 -234.21333 -30.586476 43.759202 -17.701598 -117.81703 -234.21333 0 13624 -234.21387 -234.21387 9.6502527 1.635195 10.459193 16.85637 -234.21387 0 Loop time of 0.072612 on 1 procs for 12 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.213329749 -234.213871136 -234.213871136 Force two-norm initial, final = 0.284815 0.0476304 Force max component initial, final = 0.258861 0.0370446 Final line search alpha, max atom move = 4.11903e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062042 | 0.062042 | 0.062042 | 0.0 | 85.44 Neigh | 0.0068696 | 0.0068696 | 0.0068696 | 0.0 | 9.46 Comm | 0.001199 | 0.001199 | 0.001199 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.05 Other | | 0.002469 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 13624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13624 -234.23549 -234.23549 -18.388972 40.656204 -22.11405 -73.709069 -234.23549 0 13641 -234.23633 -234.23633 7.3838183 9.9506315 9.9115995 2.2892239 -234.23633 0 Loop time of 0.088825 on 1 procs for 17 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235487368 -234.236331752 -234.236331752 Force two-norm initial, final = 0.199908 0.0447856 Force max component initial, final = 0.161932 0.0218543 Final line search alpha, max atom move = 3.22553e-06 7.04916e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076584 | 0.076584 | 0.076584 | 0.0 | 86.22 Neigh | 0.0081749 | 0.0081749 | 0.0081749 | 0.0 | 9.20 Comm | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.04 Other | | 0.002679 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 13641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13641 -234.25074 -234.25074 -4.9776437 49.378176 -16.013687 -48.297421 -234.25074 0 13643 -234.25076 -234.25076 18.7095 24.150907 10.469812 21.507781 -234.25076 0 Loop time of 0.0164371 on 1 procs for 2 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250743157 -234.250755098 -234.250755098 Force two-norm initial, final = 0.157437 0.0781146 Force max component initial, final = 0.108471 0.0530409 Final line search alpha, max atom move = 1.96277e-06 1.04107e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013822 | 0.013822 | 0.013822 | 0.0 | 84.09 Neigh | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 3.89 Comm | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001532 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 13643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13643 -234.25451 -234.25451 26.238123 59.806992 -4.6632099 23.570586 -234.25451 0 13673 -234.25545 -234.25545 5.3064929 11.535852 6.5749897 -2.1913634 -234.25545 0 Loop time of 0.091198 on 1 procs for 30 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254509756 -234.255445717 -234.255445717 Force two-norm initial, final = 0.143549 0.0311548 Force max component initial, final = 0.131373 0.025337 Final line search alpha, max atom move = 1.04997e-05 2.6603e-07 Iterations, force evaluations = 30 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072964 | 0.072964 | 0.072964 | 0.0 | 80.01 Neigh | 0.012498 | 0.012498 | 0.012498 | 0.0 | 13.70 Comm | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Other | | 0.003738 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 30 Dangerous builds = 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 : 13673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13673 -234.24706 -234.24706 34.213243 42.785869 2.7725831 57.081278 -234.24706 0 13684 -234.24726 -234.24726 7.9020305 7.2224033 2.350571 14.133117 -234.24726 0 Loop time of 0.0334198 on 1 procs for 11 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247060563 -234.247255395 -234.247255395 Force two-norm initial, final = 0.160729 0.0372635 Force max component initial, final = 0.12539 0.031046 Final line search alpha, max atom move = 7.58482e-06 2.35479e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024014 | 0.024014 | 0.024014 | 0.0 | 71.86 Neigh | 0.005717 | 0.005717 | 0.005717 | 0.0 | 17.11 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002503 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 13684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13684 -234.22709 -234.22709 55.28693 29.390313 8.6472142 127.82326 -234.22709 0 13700 -234.22786 -234.22786 7.1037644 6.8221805 -8.7616073 23.25072 -234.22786 0 Loop time of 0.0346198 on 1 procs for 16 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.227090257 -234.227864151 -234.227864151 Force two-norm initial, final = 0.295046 0.0579128 Force max component initial, final = 0.280807 0.0510737 Final line search alpha, max atom move = 4.1026e-06 2.09535e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024508 | 0.024508 | 0.024508 | 0.0 | 70.79 Neigh | 0.0066204 | 0.0066204 | 0.0066204 | 0.0 | 19.12 Comm | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.002266 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 13700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13700 -234.19778 -234.19778 66.311484 14.474398 3.8400573 180.62 -234.19778 0 13734 -234.19954 -234.19954 35.694636 37.61734 37.207443 32.259124 -234.19954 0 Loop time of 0.068814 on 1 procs for 34 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197775632 -234.199535592 -234.199535592 Force two-norm initial, final = 0.407751 0.136414 Force max component initial, final = 0.396841 0.0826707 Final line search alpha, max atom move = 5.78635e-07 4.78361e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043771 | 0.043771 | 0.043771 | 0.0 | 63.61 Neigh | 0.017901 | 0.017901 | 0.017901 | 0.0 | 26.01 Comm | 0.0025222 | 0.0025222 | 0.0025222 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.004554 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 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 : 13734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13734 -234.1627 -234.1627 98.948345 27.541373 52.127233 217.17643 -234.1627 0 13761 -234.16461 -234.16461 10.960324 13.441362 10.824994 8.6146172 -234.16461 0 Loop time of 0.0510559 on 1 procs for 27 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.162698671 -234.164608567 -234.164608567 Force two-norm initial, final = 0.50386 0.0480211 Force max component initial, final = 0.477204 0.0295473 Final line search alpha, max atom move = 4.13862e-06 1.22285e-07 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033839 | 0.033839 | 0.033839 | 0.0 | 66.28 Neigh | 0.012243 | 0.012243 | 0.012243 | 0.0 | 23.98 Comm | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.07 Other | | 0.003123 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 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 : 13761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13761 -234.12395 -234.12395 73.211705 -12.525756 25.377134 206.78374 -234.12395 0 13800 -234.12613 -234.12613 21.2816 44.859746 -5.3216777 24.306733 -234.12613 0 13819 -234.12638 -234.12638 21.503108 30.683733 14.349424 19.476168 -234.12638 0 Loop time of 0.0910332 on 1 procs for 58 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.123949748 -234.126377447 -234.126377447 Force two-norm initial, final = 0.467643 0.0865971 Force max component initial, final = 0.454471 0.0674664 Final line search alpha, max atom move = 8.06291e-07 5.43975e-08 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063891 | 0.063891 | 0.063891 | 0.0 | 70.18 Neigh | 0.017469 | 0.017469 | 0.017469 | 0.0 | 19.19 Comm | 0.0031166 | 0.0031166 | 0.0031166 | 0.0 | 3.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.08 Other | | 0.006462 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 44 Dangerous builds = 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 : 13819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13819 -234.08477 -234.08477 83.15216 -1.5690384 28.768237 222.25728 -234.08477 0 13859 -234.08688 -234.08688 3.2343494 4.6396724 4.1496747 0.91370107 -234.08688 0 Loop time of 0.0737998 on 1 procs for 40 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.084773353 -234.086881244 -234.086881244 Force two-norm initial, final = 0.502126 0.0200705 Force max component initial, final = 0.488554 0.010203 Final line search alpha, max atom move = 2.99105e-05 3.05176e-07 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047877 | 0.047877 | 0.047877 | 0.0 | 64.87 Neigh | 0.018304 | 0.018304 | 0.018304 | 0.0 | 24.80 Comm | 0.002701 | 0.002701 | 0.002701 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.004858 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 48 Dangerous builds = 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 : 13859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13859 -234.04699 -234.04699 66.836265 -22.764836 20.045204 203.22843 -234.04699 0 13898 -234.04958 -234.04958 7.2226002 1.6025764 10.9002 9.1650247 -234.04958 0 Loop time of 0.0675781 on 1 procs for 39 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 = -234.046988811 -234.049580981 -234.049580981 Force two-norm initial, final = 0.464038 0.0361186 Force max component initial, final = 0.446824 0.0239709 Final line search alpha, max atom move = 7.2998e-06 1.74983e-07 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043309 | 0.043309 | 0.043309 | 0.0 | 64.09 Neigh | 0.017478 | 0.017478 | 0.017478 | 0.0 | 25.86 Comm | 0.0024705 | 0.0024705 | 0.0024705 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004268 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13898 -234.01507 -234.01507 70.045415 -16.49539 28.980538 197.6511 -234.01507 0 13900 -234.01518 -234.01518 -16.99471 -14.094406 -7.7388302 -29.150895 -234.01518 0 13946 -234.01717 -234.01717 6.2908906 7.1769655 5.244984 6.4507222 -234.01717 0 Loop time of 0.0845959 on 1 procs for 48 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.015067693 -234.017172017 -234.017172017 Force two-norm initial, final = 0.44964 0.0279219 Force max component initial, final = 0.434648 0.0157888 Final line search alpha, max atom move = 1.19089e-05 1.88026e-07 Iterations, force evaluations = 48 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055045 | 0.055045 | 0.055045 | 0.0 | 65.07 Neigh | 0.020613 | 0.020613 | 0.020613 | 0.0 | 24.37 Comm | 0.0031052 | 0.0031052 | 0.0031052 | 0.0 | 3.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.08 Other | | 0.00575 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 13946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13946 -233.98917 -233.98917 61.690905 -8.6745398 24.406743 169.34051 -233.98917 0 14000 -233.99076 -233.99076 56.816371 74.471421 39.787197 56.190494 -233.99076 0 14034 -233.99107 -233.99107 17.6728 29.73534 7.5115351 15.771524 -233.99107 0 Loop time of 0.129591 on 1 procs for 88 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.989166996 -233.99107407 -233.99107407 Force two-norm initial, final = 0.384216 0.0767066 Force max component initial, final = 0.372468 0.0654261 Final line search alpha, max atom move = 1.0966e-06 7.1746e-08 Iterations, force evaluations = 88 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080875 | 0.080875 | 0.080875 | 0.0 | 62.41 Neigh | 0.035883 | 0.035883 | 0.035883 | 0.0 | 27.69 Comm | 0.0048194 | 0.0048194 | 0.0048194 | 0.0 | 3.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.08 Other | | 0.007893 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 88 Dangerous builds = 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 : 14034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14034 -233.96985 -233.96985 59.082685 10.004573 25.50485 141.73863 -233.96985 0 14059 -233.97069 -233.97069 7.3273731 11.022002 4.1909835 6.7691336 -233.97069 0 Loop time of 0.0431869 on 1 procs for 25 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.969845751 -233.970687363 -233.970687363 Force two-norm initial, final = 0.322955 0.0318033 Force max component initial, final = 0.311806 0.0242529 Final line search alpha, max atom move = 8.04772e-06 1.95181e-07 Iterations, force evaluations = 25 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029122 | 0.029122 | 0.029122 | 0.0 | 67.43 Neigh | 0.0097859 | 0.0097859 | 0.0097859 | 0.0 | 22.66 Comm | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002766 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14059 -233.95564 -233.95564 33.216438 -12.230921 18.798456 93.081778 -233.95564 0 14083 -233.95604 -233.95604 5.9713255 4.1563499 4.0850286 9.6725981 -233.95604 0 Loop time of 0.051971 on 1 procs for 24 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.955644801 -233.956042008 -233.956042008 Force two-norm initial, final = 0.213735 0.0271522 Force max component initial, final = 0.204801 0.0212805 Final line search alpha, max atom move = 1.43407e-05 3.05176e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034243 | 0.034243 | 0.034243 | 0.0 | 65.89 Neigh | 0.012317 | 0.012317 | 0.012317 | 0.0 | 23.70 Comm | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003483 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 30 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 : 14083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14083 -233.9466 -233.9466 19.393425 -16.468656 13.936648 60.712282 -233.9466 0 14093 -233.94668 -233.94668 8.9577075 13.603851 3.6672477 9.6020234 -233.94668 0 Loop time of 0.0241742 on 1 procs for 10 steps with 116 atoms 115.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.946601763 -233.946683112 -233.946683112 Force two-norm initial, final = 0.143314 0.0384347 Force max component initial, final = 0.133593 0.0299394 Final line search alpha, max atom move = 5.09656e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017735 | 0.017735 | 0.017735 | 0.0 | 73.36 Neigh | 0.0041008 | 0.0041008 | 0.0041008 | 0.0 | 16.96 Comm | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001556 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 14093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14093 -233.94256 -233.94256 14.423632 3.240501 7.9922278 32.038167 -233.94256 0 14100 -233.9426 -233.9426 -11.048845 5.0292868 -48.67558 10.499758 -233.9426 0 14105 -233.94261 -233.94261 6.3565601 3.6816219 4.363478 11.02458 -233.94261 0 Loop time of 0.0266261 on 1 procs for 12 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.942555833 -233.942609746 -233.942609746 Force two-norm initial, final = 0.073874 0.0306831 Force max component initial, final = 0.0705005 0.0242598 Final line search alpha, max atom move = 6.97253e-06 1.69152e-07 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019773 | 0.019773 | 0.019773 | 0.0 | 74.26 Neigh | 0.0041842 | 0.0041842 | 0.0041842 | 0.0 | 15.71 Comm | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 3.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.001785 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 14105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14105 -233.9438 -233.9438 6.4191085 8.1190922 2.9877345 8.1504987 -233.9438 0 14106 -233.9438 -233.9438 6.4191085 8.1190922 2.9877345 8.1504987 -233.9438 0 Loop time of 0.0119572 on 1 procs for 1 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 = -233.943799084 -233.943799084 -233.943799084 Force two-norm initial, final = 0.0302876 0.0302876 Force max component initial, final = 0.0179359 0.0179359 Final line search alpha, max atom move = 8.50741e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010135 | 0.010135 | 0.010135 | 0.0 | 84.76 Neigh | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 5.40 Comm | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.11 Other | | 0.0008321 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 14106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14106 -233.95016 -233.95016 0.87906843 26.252652 -3.981592 -19.633854 -233.95016 0 14117 -233.95027 -233.95027 6.7306449 8.6978683 6.6396276 4.8544386 -233.95027 0 Loop time of 0.0349441 on 1 procs for 11 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.950159367 -233.950271581 -233.950271581 Force two-norm initial, final = 0.0772478 0.0276781 Force max component initial, final = 0.0577712 0.0191386 Final line search alpha, max atom move = 8.10699e-06 1.55156e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025435 | 0.025435 | 0.025435 | 0.0 | 72.79 Neigh | 0.0056639 | 0.0056639 | 0.0056639 | 0.0 | 16.21 Comm | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002633 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 14117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14117 -233.96171 -233.96171 -8.1673353 34.064745 -5.6686835 -52.898067 -233.96171 0 14128 -233.96185 -233.96185 3.2553351 -5.5507341 10.032897 5.2838421 -233.96185 0 Loop time of 0.031064 on 1 procs for 11 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.961707949 -233.961845991 -233.961845991 Force two-norm initial, final = 0.141438 0.0295104 Force max component initial, final = 0.116403 0.0220781 Final line search alpha, max atom move = 1.38225e-05 3.05176e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022579 | 0.022579 | 0.022579 | 0.0 | 72.69 Neigh | 0.0051482 | 0.0051482 | 0.0051482 | 0.0 | 16.57 Comm | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002264 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 14128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14128 -233.97817 -233.97817 -24.742347 19.138612 -6.7084085 -86.657246 -233.97817 0 14144 -233.97857 -233.97857 9.7810601 15.373331 5.9162591 8.0535898 -233.97857 0 Loop time of 0.0378878 on 1 procs for 16 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.978173828 -233.978573489 -233.978573489 Force two-norm initial, final = 0.200902 0.0436463 Force max component initial, final = 0.190683 0.0338217 Final line search alpha, max atom move = 4.51154e-06 1.52588e-07 Iterations, force evaluations = 16 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0265 | 0.0265 | 0.0265 | 0.0 | 69.94 Neigh | 0.00741 | 0.00741 | 0.00741 | 0.0 | 19.56 Comm | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002656 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14144 -233.99986 -233.99986 -33.267431 33.812716 -13.786226 -119.82878 -233.99986 0 14155 -234.00072 -234.00072 6.6424089 -10.103411 12.068176 17.962462 -234.00072 0 Loop time of 0.0496049 on 1 procs for 11 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.999859762 -234.000719742 -234.000719742 Force two-norm initial, final = 0.282787 0.058833 Force max component initial, final = 0.263646 0.0395279 Final line search alpha, max atom move = 3.65389e-06 1.44431e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03942 | 0.03942 | 0.03942 | 0.0 | 79.47 Neigh | 0.0059829 | 0.0059829 | 0.0059829 | 0.0 | 12.06 Comm | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.002939 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 14155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14155 -234.02706 -234.02706 -48.884719 2.3969479 -8.3613802 -140.68973 -234.02706 0 14172 -234.02882 -234.02882 10.692605 5.3802061 12.611883 14.085726 -234.02882 0 Loop time of 0.0972068 on 1 procs for 17 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.027060198 -234.028820691 -234.028820691 Force two-norm initial, final = 0.319918 0.0554671 Force max component initial, final = 0.309501 0.0309897 Final line search alpha, max atom move = 2.33188e-06 7.22644e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033381 | 0.033381 | 0.033381 | 0.0 | 34.34 Neigh | 0.042229 | 0.042229 | 0.042229 | 0.0 | 43.44 Comm | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.06 Other | | 0.01984 | | | 20.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14172 -234.06063 -234.06063 -51.969706 19.506323 -6.289016 -169.12642 -234.06063 0 14199 -234.06281 -234.06281 6.9460097 4.588204 5.0172192 11.232606 -234.06281 0 Loop time of 0.117396 on 1 procs for 27 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060626785 -234.06281122 -234.06281122 Force two-norm initial, final = 0.381087 0.0342697 Force max component initial, final = 0.37198 0.0247104 Final line search alpha, max atom move = 5.54236e-06 1.36954e-07 Iterations, force evaluations = 27 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083237 | 0.083237 | 0.083237 | 0.0 | 70.90 Neigh | 0.012725 | 0.012725 | 0.012725 | 0.0 | 10.84 Comm | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.04 Other | | 0.01952 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 14199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14199 -234.09765 -234.09765 -55.45194 25.205699 -11.323211 -180.23831 -234.09765 0 14200 -234.09772 -234.09772 70.515896 112.22569 89.489318 9.8326784 -234.09772 0 14289 -234.1008 -234.1008 3.6533976 3.1478541 1.2471088 6.5652298 -234.1008 0 Loop time of 0.191303 on 1 procs for 90 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.097648231 -234.10079791 -234.10079791 Force two-norm initial, final = 0.411482 0.019101 Force max component initial, final = 0.396343 0.01444 Final line search alpha, max atom move = 1.79512e-05 2.59216e-07 Iterations, force evaluations = 90 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11199 | 0.11199 | 0.11199 | 0.0 | 58.54 Neigh | 0.050705 | 0.050705 | 0.050705 | 0.0 | 26.51 Comm | 0.0050495 | 0.0050495 | 0.0050495 | 0.0 | 2.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.05 Other | | 0.02345 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 14289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14289 -234.13699 -234.13699 -58.435387 26.616881 -13.389744 -188.5333 -234.13699 0 14300 -234.13853 -234.13853 39.817672 27.511005 51.372702 40.569309 -234.13853 0 14302 -234.13853 -234.13853 8.0875059 -6.4508197 13.760241 16.953096 -234.13853 0 Loop time of 0.030149 on 1 procs for 13 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.13699446 -234.138530052 -234.138530052 Force two-norm initial, final = 0.430871 0.0616018 Force max component initial, final = 0.4145 0.0372839 Final line search alpha, max atom move = 2.0463e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021353 | 0.021353 | 0.021353 | 0.0 | 70.83 Neigh | 0.0055661 | 0.0055661 | 0.0055661 | 0.0 | 18.46 Comm | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 4.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.001857 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 14302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14302 -234.17142 -234.17142 -53.458421 7.0398977 -0.19854154 -167.21662 -234.17142 0 14323 -234.17515 -234.17515 12.8257 33.150603 -0.33940401 5.6659021 -234.17515 0 Loop time of 0.044075 on 1 procs for 21 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.171421227 -234.175149454 -234.175149454 Force two-norm initial, final = 0.386292 0.0805749 Force max component initial, final = 0.367567 0.0728481 Final line search alpha, max atom move = 1.00228e-06 7.30144e-08 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030789 | 0.030789 | 0.030789 | 0.0 | 69.86 Neigh | 0.008374 | 0.008374 | 0.008374 | 0.0 | 19.00 Comm | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 4.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.002994 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 22 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 : 14323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14323 -234.20548 -234.20548 -52.478587 30.781788 -14.282081 -173.93547 -234.20548 0 14338 -234.20668 -234.20668 5.7581773 21.521712 2.6046081 -6.8517885 -234.20668 0 Loop time of 0.0328782 on 1 procs for 15 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.205482996 -234.206683918 -234.206683918 Force two-norm initial, final = 0.397494 0.059977 Force max component initial, final = 0.382252 0.0472801 Final line search alpha, max atom move = 2.18751e-06 1.03426e-07 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024201 | 0.024201 | 0.024201 | 0.0 | 73.61 Neigh | 0.0048199 | 0.0048199 | 0.0048199 | 0.0 | 14.66 Comm | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002748 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 14338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14338 -234.22951 -234.22951 -54.527207 2.0130657 -8.2770787 -157.31761 -234.22951 0 14359 -234.23206 -234.23206 15.360803 -1.2748877 28.549896 18.8074 -234.23206 0 Loop time of 0.0365841 on 1 procs for 21 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.229510641 -234.232059406 -234.232059406 Force two-norm initial, final = 0.355752 0.0820727 Force max component initial, final = 0.345678 0.0627227 Final line search alpha, max atom move = 1.46499e-06 9.1888e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029597 | 0.029597 | 0.029597 | 0.0 | 80.90 Neigh | 0.003027 | 0.003027 | 0.003027 | 0.0 | 8.27 Comm | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.00289 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 6 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 : 14359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14359 -234.24623 -234.24623 -33.567295 -32.726935 24.960065 -92.935016 -234.24623 0 14371 -234.24744 -234.24744 19.361607 16.381439 17.872313 23.831069 -234.24744 0 Loop time of 0.0299561 on 1 procs for 12 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246225793 -234.247442007 -234.247442007 Force two-norm initial, final = 0.234869 0.085848 Force max component initial, final = 0.204169 0.0523607 Final line search alpha, max atom move = 8.69456e-07 4.55253e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023393 | 0.023393 | 0.023393 | 0.0 | 78.09 Neigh | 0.0032167 | 0.0032167 | 0.0032167 | 0.0 | 10.74 Comm | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002417 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 14371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14371 -234.25115 -234.25115 -11.032494 -21.842358 25.351798 -36.606922 -234.25115 0 14400 -234.25387 -234.25387 -1.4822359 -1.9508576 -26.39707 23.90122 -234.25387 0 14402 -234.25388 -234.25388 20.294954 37.317474 15.63131 7.9360772 -234.25388 0 Loop time of 0.0492029 on 1 procs for 31 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25114721 -234.253882125 -234.253882125 Force two-norm initial, final = 0.118516 0.0950399 Force max component initial, final = 0.0804106 0.0819736 Final line search alpha, max atom move = 1.05764e-06 8.66985e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033731 | 0.033731 | 0.033731 | 0.0 | 68.55 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 21.77 Comm | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 3.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.003017 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 30 Dangerous builds = 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 : 14402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14402 -234.24632 -234.24632 11.701892 -5.8412549 35.870289 5.0766422 -234.24632 0 14414 -234.24654 -234.24654 10.289784 12.679672 9.4970221 8.6926574 -234.24654 0 Loop time of 0.0227139 on 1 procs for 12 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246315515 -234.246541192 -234.246541192 Force two-norm initial, final = 0.086255 0.0458728 Force max component initial, final = 0.0787847 0.027852 Final line search alpha, max atom move = 3.84368e-06 1.07054e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017716 | 0.017716 | 0.017716 | 0.0 | 78.00 Neigh | 0.002727 | 0.002727 | 0.002727 | 0.0 | 12.01 Comm | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001514 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 14414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14414 -234.2287 -234.2287 22.838326 -33.222214 40.09118 61.646011 -234.2287 0 14423 -234.22899 -234.22899 15.884778 30.521905 5.4742492 11.658181 -234.22899 0 Loop time of 0.0246139 on 1 procs for 9 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22870229 -234.228988178 -234.228988178 Force two-norm initial, final = 0.180087 0.0763821 Force max component initial, final = 0.135398 0.0670589 Final line search alpha, max atom move = 1.12382e-06 7.53621e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018374 | 0.018374 | 0.018374 | 0.0 | 74.65 Neigh | 0.0037212 | 0.0037212 | 0.0037212 | 0.0 | 15.12 Comm | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001698 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 14423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14423 -234.20379 -234.20379 45.564368 -16.094421 42.728181 110.05934 -234.20379 0 14451 -234.20447 -234.20447 4.4467493 6.3814613 0.048864817 6.9099216 -234.20447 0 Loop time of 0.0435829 on 1 procs for 28 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203792619 -234.204474896 -234.204474896 Force two-norm initial, final = 0.26544 0.027396 Force max component initial, final = 0.241738 0.0151754 Final line search alpha, max atom move = 1.03498e-05 1.57062e-07 Iterations, force evaluations = 28 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031657 | 0.031657 | 0.031657 | 0.0 | 72.64 Neigh | 0.0075049 | 0.0075049 | 0.0075049 | 0.0 | 17.22 Comm | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.10 Other | | 0.002901 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 14451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14451 -234.18724 -234.18724 57.391753 28.683094 7.7942723 135.69789 -234.18724 0 14470 -234.18796 -234.18796 5.7174991 7.6622102 4.4852601 5.0050272 -234.18796 0 Loop time of 0.037878 on 1 procs for 19 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.187241493 -234.187956051 -234.187956051 Force two-norm initial, final = 0.310032 0.0266466 Force max component initial, final = 0.298084 0.0168344 Final line search alpha, max atom move = 1.45508e-05 2.44954e-07 Iterations, force evaluations = 19 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02716 | 0.02716 | 0.02716 | 0.0 | 71.70 Neigh | 0.0067887 | 0.0067887 | 0.0067887 | 0.0 | 17.92 Comm | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002629 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14470 -234.15591 -234.15591 51.660529 -32.989654 38.932925 149.03832 -234.15591 0 14490 -234.15717 -234.15717 6.7690555 17.897494 5.4542045 -3.0445318 -234.15717 0 Loop time of 0.046747 on 1 procs for 20 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.155910358 -234.157166197 -234.157166197 Force two-norm initial, final = 0.35437 0.0466249 Force max component initial, final = 0.327432 0.0393372 Final line search alpha, max atom move = 3.92825e-06 1.54526e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030326 | 0.030326 | 0.030326 | 0.0 | 64.87 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 24.97 Comm | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.003018 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 14490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14490 -234.12588 -234.12588 60.882272 -13.120957 39.663611 156.10416 -234.12588 0 14500 -234.12727 -234.12727 16.3167 21.28583 21.208286 6.4559856 -234.12727 0 14535 -234.1281 -234.1281 1.4997226 2.5609176 -6.6309551 8.5692054 -234.1281 0 Loop time of 0.0824082 on 1 procs for 45 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125880349 -234.12809845 -234.12809845 Force two-norm initial, final = 0.367292 0.025158 Force max component initial, final = 0.343 0.0188266 Final line search alpha, max atom move = 1.62098e-05 3.05176e-07 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056677 | 0.056677 | 0.056677 | 0.0 | 68.78 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 22.18 Comm | 0.0026658 | 0.0026658 | 0.0026658 | 0.0 | 3.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.09 Other | | 0.004696 | | | 5.70 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 49 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 : 14535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14535 -234.1018 -234.1018 56.370768 -17.798256 23.606576 163.30399 -234.1018 0 14571 -234.10313 -234.10313 3.7844993 1.4758963 5.9540869 3.9235148 -234.10313 0 Loop time of 0.132422 on 1 procs for 36 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.101803957 -234.103132636 -234.103132636 Force two-norm initial, final = 0.372374 0.0195868 Force max component initial, final = 0.358887 0.013088 Final line search alpha, max atom move = 2.33172e-05 3.05176e-07 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080433 | 0.080433 | 0.080433 | 0.0 | 60.74 Neigh | 0.045597 | 0.045597 | 0.045597 | 0.0 | 34.43 Comm | 0.0022545 | 0.0022545 | 0.0022545 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.04 Other | | 0.004084 | | | 3.08 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 14571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14571 -234.08338 -234.08338 52.829103 -12.932118 30.386121 141.03331 -234.08338 0 14600 -234.08413 -234.08413 -8.5722841 0.71645011 -20.211519 -6.2217835 -234.08413 0 14605 -234.08414 -234.08414 3.1274313 1.218027 8.88573 -0.72146323 -234.08414 0 Loop time of 0.100229 on 1 procs for 34 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.083380667 -234.084135244 -234.084135244 Force two-norm initial, final = 0.323908 0.0210618 Force max component initial, final = 0.309998 0.0195349 Final line search alpha, max atom move = 1.56221e-05 3.05176e-07 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057082 | 0.057082 | 0.057082 | 0.0 | 56.95 Neigh | 0.0353 | 0.0353 | 0.0353 | 0.0 | 35.22 Comm | 0.0025415 | 0.0025415 | 0.0025415 | 0.0 | 2.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.06 Other | | 0.005225 | | | 5.21 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 38 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 : 14605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14605 -234.07061 -234.07061 42.835088 -9.7161044 26.936983 111.28439 -234.07061 0 14654 -234.07147 -234.07147 3.6796992 0.35792139 6.3572625 4.3239137 -234.07147 0 Loop time of 0.0881341 on 1 procs for 49 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.070610614 -234.071466899 -234.071466899 Force two-norm initial, final = 0.257801 0.0203774 Force max component initial, final = 0.244646 0.0139776 Final line search alpha, max atom move = 2.18332e-05 3.05176e-07 Iterations, force evaluations = 49 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056486 | 0.056486 | 0.056486 | 0.0 | 64.09 Neigh | 0.021602 | 0.021602 | 0.021602 | 0.0 | 24.51 Comm | 0.0032713 | 0.0032713 | 0.0032713 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.08 Other | | 0.006705 | | | 7.61 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 14654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14654 -234.06375 -234.06375 31.493497 -7.2399305 17.948956 83.771465 -234.06375 0 14696 -234.06418 -234.06418 -3.893813 2.8239502 -19.167991 4.6626017 -234.06418 0 Loop time of 0.0632291 on 1 procs for 42 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.063753108 -234.064182055 -234.064182055 Force two-norm initial, final = 0.193025 0.045217 Force max component initial, final = 0.184185 0.0421454 Final line search alpha, max atom move = 3.62051e-06 1.52588e-07 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041426 | 0.041426 | 0.041426 | 0.0 | 65.52 Neigh | 0.01553 | 0.01553 | 0.01553 | 0.0 | 24.56 Comm | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.003924 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 14696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14696 -234.06074 -234.06074 12.79314 -0.89373638 -12.925122 52.19828 -234.06074 0 14700 -234.06075 -234.06075 -10.131325 -27.857819 -19.14784 16.611683 -234.06075 0 14735 -234.06097 -234.06097 4.2594971 7.335142 -2.0498588 7.4932081 -234.06097 0 Loop time of 0.0651109 on 1 procs for 39 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060741779 -234.06096844 -234.06096844 Force two-norm initial, final = 0.121547 0.0243081 Force max component initial, final = 0.114778 0.0164755 Final line search alpha, max atom move = 1.5748e-05 2.59456e-07 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045232 | 0.045232 | 0.045232 | 0.0 | 69.47 Neigh | 0.013127 | 0.013127 | 0.013127 | 0.0 | 20.16 Comm | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 3.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.09 Other | | 0.004435 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 14735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14735 -234.06065 -234.06065 11.105768 8.3538119 -0.13084015 25.094331 -234.06065 0 14736 -234.06065 -234.06065 11.105768 8.3538119 -0.13084015 25.094331 -234.06065 0 Loop time of 0.014605 on 1 procs for 1 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060653488 -234.060653488 -234.060653488 Force two-norm initial, final = 0.0586115 0.0586115 Force max component initial, final = 0.0551814 0.0551814 Final line search alpha, max atom move = 2.7652e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012364 | 0.012364 | 0.012364 | 0.0 | 84.66 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.80 Comm | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.13 Other | | 0.001133 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 14736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14736 -234.06298 -234.06298 9.2984402 14.906483 -2.0883185 15.077156 -234.06298 0 14737 -234.06298 -234.06298 9.2984402 14.906483 -2.0883185 15.077156 -234.06298 0 Loop time of 0.01226 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.062981035 -234.062981035 -234.062981035 Force two-norm initial, final = 0.0476456 0.0476456 Force max component initial, final = 0.0331541 0.0331541 Final line search alpha, max atom move = 4.60239e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010403 | 0.010403 | 0.010403 | 0.0 | 84.86 Neigh | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 5.48 Comm | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.12 Other | | 0.0008445 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 14737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14737 -234.06841 -234.06841 -2.0036357 26.394735 -8.3110539 -24.094588 -234.06841 0 14749 -234.06852 -234.06852 3.3822955 4.6158114 6.8185425 -1.2874675 -234.06852 0 Loop time of 0.032738 on 1 procs for 12 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.068408641 -234.068517175 -234.068517175 Force two-norm initial, final = 0.0849082 0.0194706 Force max component initial, final = 0.058041 0.0149942 Final line search alpha, max atom move = 2.79355e-05 4.18872e-07 Iterations, force evaluations = 12 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022318 | 0.022318 | 0.022318 | 0.0 | 68.17 Neigh | 0.0068953 | 0.0068953 | 0.0068953 | 0.0 | 21.06 Comm | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002329 | | | 7.11 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 14749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14749 -234.07805 -234.07805 -18.954794 19.090709 -4.6077413 -71.34735 -234.07805 0 14760 -234.07831 -234.07831 9.495299 -0.88577709 13.117305 16.254369 -234.07831 0 Loop time of 0.0299561 on 1 procs for 11 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.078052512 -234.078309324 -234.078309324 Force two-norm initial, final = 0.166821 0.047705 Force max component initial, final = 0.156886 0.0357461 Final line search alpha, max atom move = 3.3882e-06 1.21115e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02086 | 0.02086 | 0.02086 | 0.0 | 69.64 Neigh | 0.005939 | 0.005939 | 0.005939 | 0.0 | 19.83 Comm | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002145 | | | 7.16 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 14760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14760 -234.09273 -234.09273 -24.229115 14.695674 -4.1821557 -83.200865 -234.09273 0 14773 -234.09331 -234.09331 14.916675 10.899929 18.186002 15.664095 -234.09331 0 Loop time of 0.032295 on 1 procs for 13 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 = -234.092732189 -234.093312381 -234.093312381 Force two-norm initial, final = 0.194067 0.0624519 Force max component initial, final = 0.182935 0.0399809 Final line search alpha, max atom move = 1.90826e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023214 | 0.023214 | 0.023214 | 0.0 | 71.88 Neigh | 0.0057592 | 0.0057592 | 0.0057592 | 0.0 | 17.83 Comm | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002193 | | | 6.79 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 14773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14773 -234.11277 -234.11277 -28.480666 26.506376 -4.756339 -107.19204 -234.11277 0 14785 -234.11388 -234.11388 25.705096 13.951769 33.117434 30.046085 -234.11388 0 Loop time of 0.0276649 on 1 procs for 12 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.112766179 -234.11388334 -234.11388334 Force two-norm initial, final = 0.254504 0.108632 Force max component initial, final = 0.235657 0.0727972 Final line search alpha, max atom move = 1.00126e-06 7.28887e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020255 | 0.020255 | 0.020255 | 0.0 | 73.21 Neigh | 0.0046592 | 0.0046592 | 0.0046592 | 0.0 | 16.84 Comm | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001828 | | | 6.61 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 14785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14785 -234.13776 -234.13776 -23.23778 31.29368 5.6922598 -106.69928 -234.13776 0 14800 -234.14029 -234.14029 -70.841392 -64.947326 -68.295572 -79.281279 -234.14029 0 14812 -234.14055 -234.14055 8.3501991 4.1081727 12.180832 8.7615921 -234.14055 0 Loop time of 0.051018 on 1 procs for 27 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.137760726 -234.140551043 -234.140551043 Force two-norm initial, final = 0.261222 0.0385038 Force max component initial, final = 0.234536 0.0267706 Final line search alpha, max atom move = 5.15817e-06 1.38087e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035167 | 0.035167 | 0.035167 | 0.0 | 68.93 Neigh | 0.010539 | 0.010539 | 0.010539 | 0.0 | 20.66 Comm | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 3.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003474 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 14812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14812 -234.16825 -234.16825 -40.479401 29.730806 -18.323848 -132.84516 -234.16825 0 14833 -234.1699 -234.1699 11.279256 14.732321 6.8352148 12.270233 -234.1699 0 Loop time of 0.0457721 on 1 procs for 21 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.168245315 -234.169901848 -234.169901848 Force two-norm initial, final = 0.312308 0.0524724 Force max component initial, final = 0.291966 0.0323679 Final line search alpha, max atom move = 3.76219e-06 1.21774e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030734 | 0.030734 | 0.030734 | 0.0 | 67.15 Neigh | 0.010264 | 0.010264 | 0.010264 | 0.0 | 22.42 Comm | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003165 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 14833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14833 -234.19785 -234.19785 -31.196067 48.205831 -23.610589 -118.18344 -234.19785 0 14871 -234.19964 -234.19964 2.48275 -0.67699084 1.2755398 6.8497009 -234.19964 0 Loop time of 0.0947502 on 1 procs for 38 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197852786 -234.199635542 -234.199635542 Force two-norm initial, final = 0.296019 0.0231077 Force max component initial, final = 0.259701 0.0150548 Final line search alpha, max atom move = 2.0271e-05 3.05176e-07 Iterations, force evaluations = 38 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050366 | 0.050366 | 0.050366 | 0.0 | 53.16 Neigh | 0.03682 | 0.03682 | 0.03682 | 0.0 | 38.86 Comm | 0.0026243 | 0.0026243 | 0.0026243 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.06 Other | | 0.004884 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14871 -234.22442 -234.22442 -30.759334 34.780085 -26.505028 -100.55306 -234.22442 0 14900 -234.22556 -234.22556 12.908167 14.567109 -4.1182744 28.275666 -234.22556 0 14901 -234.22556 -234.22556 12.908167 14.567109 -4.1182744 28.275666 -234.22556 0 Loop time of 0.116234 on 1 procs for 30 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.224420201 -234.225555721 -234.225555721 Force two-norm initial, final = 0.247948 0.0784625 Force max component initial, final = 0.220934 0.0621374 Final line search alpha, max atom move = 1.60153e-06 9.95147e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076916 | 0.076916 | 0.076916 | 0.0 | 66.17 Neigh | 0.033886 | 0.033886 | 0.033886 | 0.0 | 29.15 Comm | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 1.81 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Other | | 0.003263 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 40 Dangerous builds = 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 : 14901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14901 -234.24389 -234.24389 -7.6371143 47.93914 -26.278938 -44.571544 -234.24389 0 14903 -234.2439 -234.2439 27.066783 35.937061 17.848166 27.415123 -234.2439 0 Loop time of 0.016932 on 1 procs for 2 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243887301 -234.243901772 -234.243901772 Force two-norm initial, final = 0.157121 0.109856 Force max component initial, final = 0.105318 0.0789311 Final line search alpha, max atom move = 6.01217e-07 4.74547e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01417 | 0.01417 | 0.01417 | 0.0 | 83.69 Neigh | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 5.81 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001279 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 14903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14903 -234.25177 -234.25177 24.197185 63.082224 5.1733077 4.3360242 -234.25177 0 14905 -234.25177 -234.25177 10.617791 45.566668 -6.9687032 -6.7445906 -234.25177 0 Loop time of 0.0327032 on 1 procs for 2 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251769165 -234.251769802 -234.251769802 Force two-norm initial, final = 0.142554 0.106635 Force max component initial, final = 0.138575 0.100098 Final line search alpha, max atom move = 7.62193e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0312 | 0.0312 | 0.0312 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.02 Other | | 0.001123 | | | 3.43 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 14905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14905 -234.24797 -234.24797 27.447868 67.357443 -9.3223669 24.308527 -234.24797 0 14906 -234.24797 -234.24797 27.447868 67.357443 -9.3223669 24.308527 -234.24797 0 Loop time of 0.018635 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24797461 -234.24797461 -234.24797461 Force two-norm initial, final = 0.160264 0.160264 Force max component initial, final = 0.147971 0.147971 Final line search alpha, max atom move = 2.57801e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016521 | 0.016521 | 0.016521 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.001574 | | | 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 14906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14906 -234.23219 -234.23219 62.671179 81.480146 -2.6220558 109.15545 -234.23219 0 14919 -234.23271 -234.23271 3.1597439 2.9589523 2.4326871 4.0875923 -234.23271 0 Loop time of 0.0345471 on 1 procs for 13 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.232187998 -234.232708627 -234.232708627 Force two-norm initial, final = 0.303788 0.0241137 Force max component initial, final = 0.239792 0.00897927 Final line search alpha, max atom move = 1.52588e-05 1.37013e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023687 | 0.023687 | 0.023687 | 0.0 | 68.56 Neigh | 0.0073643 | 0.0073643 | 0.0073643 | 0.0 | 21.32 Comm | 0.001159 | 0.001159 | 0.001159 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002308 | | | 6.68 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: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 14919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14919 -234.20678 -234.20678 50.953009 4.6876278 15.141853 133.02955 -234.20678 0 14930 -234.20746 -234.20746 7.8532979 11.855654 12.520072 -0.81583243 -234.20746 0 Loop time of 0.0320959 on 1 procs for 11 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.20678331 -234.207464186 -234.207464186 Force two-norm initial, final = 0.30046 0.049323 Force max component initial, final = 0.292281 0.0275125 Final line search alpha, max atom move = 4.56042e-06 1.25468e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0244 | 0.0244 | 0.0244 | 0.0 | 76.02 Neigh | 0.0041668 | 0.0041668 | 0.0041668 | 0.0 | 12.98 Comm | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002464 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 14930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14930 -234.17375 -234.17375 61.625163 -2.5811044 27.670848 159.78574 -234.17375 0 14940 -234.17477 -234.17477 -15.18301 -3.5885583 -16.052418 -25.908053 -234.17477 0 Loop time of 0.033536 on 1 procs for 10 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.173752816 -234.17476793 -234.17476793 Force two-norm initial, final = 0.363293 0.0787935 Force max component initial, final = 0.351108 0.0569189 Final line search alpha, max atom move = 1.97084e-06 1.12178e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023005 | 0.023005 | 0.023005 | 0.0 | 68.60 Neigh | 0.0071096 | 0.0071096 | 0.0071096 | 0.0 | 21.20 Comm | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002236 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14940 -234.13615 -234.13615 40.24651 -32.565876 -0.57780496 153.88321 -234.13615 0 14977 -234.13822 -234.13822 14.068961 9.9488318 18.180972 14.07708 -234.13822 0 Loop time of 0.058517 on 1 procs for 37 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.136147013 -234.13822418 -234.13822418 Force two-norm initial, final = 0.353725 0.0559927 Force max component initial, final = 0.338205 0.0399638 Final line search alpha, max atom move = 2.36072e-06 9.43433e-08 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040939 | 0.040939 | 0.040939 | 0.0 | 69.96 Neigh | 0.011884 | 0.011884 | 0.011884 | 0.0 | 20.31 Comm | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.07 Other | | 0.003628 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 34 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 : 14977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14977 -234.09777 -234.09777 71.487889 -24.256012 33.990897 204.72878 -234.09777 0 15000 -234.09955 -234.09955 78.273047 126.16094 55.658074 53.000124 -234.09955 0 15024 -234.09971 -234.09971 1.8203774 -2.1614648 -0.50614385 8.1287409 -234.09971 0 Loop time of 0.0739279 on 1 procs for 47 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.097768394 -234.09970777 -234.09970777 Force two-norm initial, final = 0.468416 0.0210377 Force max component initial, final = 0.449994 0.0178632 Final line search alpha, max atom move = 1.8022e-05 3.21931e-07 Iterations, force evaluations = 47 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051602 | 0.051602 | 0.051602 | 0.0 | 69.80 Neigh | 0.014782 | 0.014782 | 0.014782 | 0.0 | 20.00 Comm | 0.0024905 | 0.0024905 | 0.0024905 | 0.0 | 3.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.10 Other | | 0.004966 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 15024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15024 -234.06086 -234.06086 62.615594 -30.300115 16.736921 201.40998 -234.06086 0 15063 -234.06288 -234.06288 8.5274643 11.607346 11.155967 2.8190799 -234.06288 0 Loop time of 0.068953 on 1 procs for 39 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060855107 -234.062882213 -234.062882213 Force two-norm initial, final = 0.458755 0.0378856 Force max component initial, final = 0.442789 0.0255287 Final line search alpha, max atom move = 4.63367e-06 1.18291e-07 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043803 | 0.043803 | 0.043803 | 0.0 | 63.53 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 26.28 Comm | 0.0026741 | 0.0026741 | 0.0026741 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.004297 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 45 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 : 15063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15063 -234.02878 -234.02878 69.790891 -7.3472234 29.976253 186.74364 -234.02878 0 15100 -234.0307 -234.0307 -11.889426 0.73357426 -28.052132 -8.34972 -234.0307 0 15113 -234.03085 -234.03085 5.5357232 3.8976247 0.66855896 12.040986 -234.03085 0 Loop time of 0.0809379 on 1 procs for 50 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.028781999 -234.03085317 -234.03085317 Force two-norm initial, final = 0.424849 0.0302163 Force max component initial, final = 0.410619 0.0264725 Final line search alpha, max atom move = 8.51452e-06 2.25401e-07 Iterations, force evaluations = 50 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057536 | 0.057536 | 0.057536 | 0.0 | 71.09 Neigh | 0.014793 | 0.014793 | 0.014793 | 0.0 | 18.28 Comm | 0.0027416 | 0.0027416 | 0.0027416 | 0.0 | 3.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.09 Other | | 0.00578 | | | 7.14 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: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 15113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15113 -234.00336 -234.00336 59.997873 -11.976324 19.684531 172.28541 -234.00336 0 15173 -234.00524 -234.00524 2.2180927 4.3093679 -7.4869134 9.8318236 -234.00524 0 Loop time of 0.0962138 on 1 procs for 60 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.003355518 -234.005241414 -234.005241414 Force two-norm initial, final = 0.38921 0.0312238 Force max component initial, final = 0.378906 0.0216202 Final line search alpha, max atom move = 1.32517e-05 2.86505e-07 Iterations, force evaluations = 60 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065597 | 0.065597 | 0.065597 | 0.0 | 68.18 Neigh | 0.020636 | 0.020636 | 0.020636 | 0.0 | 21.45 Comm | 0.0033479 | 0.0033479 | 0.0033479 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.08 Other | | 0.006556 | | | 6.81 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 46 Dangerous builds = 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 : 15173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15173 -233.98479 -233.98479 43.093132 -14.5447 9.8677224 133.95637 -233.98479 0 15200 -233.98562 -233.98562 -34.78924 -11.997128 -82.499225 -9.8713677 -233.98562 0 15233 -233.98579 -233.98579 1.3752906 0.58439419 1.4483332 2.0931445 -233.98579 0 Loop time of 0.152727 on 1 procs for 60 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.984790259 -233.985794216 -233.985794216 Force two-norm initial, final = 0.302521 0.0117731 Force max component initial, final = 0.294666 0.00460366 Final line search alpha, max atom move = 6.10352e-05 2.80985e-07 Iterations, force evaluations = 60 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092812 | 0.092812 | 0.092812 | 0.0 | 60.77 Neigh | 0.039043 | 0.039043 | 0.039043 | 0.0 | 25.56 Comm | 0.015531 | 0.015531 | 0.015531 | 0.0 | 10.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.04 Other | | 0.005262 | | | 3.45 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 15233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15233 -233.97157 -233.97157 27.090451 -21.389638 15.233348 87.427642 -233.97157 0 15276 -233.97223 -233.97223 -8.3017733 -0.72185277 -11.42675 -12.756717 -233.97223 0 Loop time of 0.0920951 on 1 procs for 43 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.971569371 -233.972231287 -233.972231287 Force two-norm initial, final = 0.205573 0.0393864 Force max component initial, final = 0.192342 0.028063 Final line search alpha, max atom move = 5.8089e-06 1.63015e-07 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055718 | 0.055718 | 0.055718 | 0.0 | 60.50 Neigh | 0.014699 | 0.014699 | 0.014699 | 0.0 | 15.96 Comm | 0.0022995 | 0.0022995 | 0.0022995 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.06 Other | | 0.01932 | | | 20.98 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 15276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15276 -233.96368 -233.96368 4.4653283 -20.337671 -2.2764751 36.010131 -233.96368 0 15292 -233.96377 -233.96377 5.0947607 5.7595778 2.263296 7.2614081 -233.96377 0 Loop time of 0.028914 on 1 procs for 16 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.963679644 -233.963768536 -233.963768536 Force two-norm initial, final = 0.0928026 0.0241472 Force max component initial, final = 0.0792325 0.0159759 Final line search alpha, max atom move = 1.52192e-05 2.43139e-07 Iterations, force evaluations = 16 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020635 | 0.020635 | 0.020635 | 0.0 | 71.37 Neigh | 0.0055239 | 0.0055239 | 0.0055239 | 0.0 | 19.10 Comm | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.11 Other | | 0.001762 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 15292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15292 -233.96022 -233.96022 10.371862 -3.7376308 6.2484647 28.604752 -233.96022 0 15298 -233.96022 -233.96022 2.2100958 1.2950677 2.9816177 2.3536022 -233.96022 0 Loop time of 0.025315 on 1 procs for 6 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.960219163 -233.960221546 -233.960221546 Force two-norm initial, final = 0.0675453 0.0202908 Force max component initial, final = 0.062939 0.00656061 Final line search alpha, max atom move = 1.52588e-05 1.00107e-07 Iterations, force evaluations = 6 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019528 | 0.019528 | 0.019528 | 0.0 | 77.14 Neigh | 0.0032444 | 0.0032444 | 0.0032444 | 0.0 | 12.82 Comm | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.00173 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 15298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15298 -233.96161 -233.96161 2.5651877 6.5019802 1.6307213 -0.43713836 -233.96161 0 15299 -233.96161 -233.96161 2.5651877 6.5019802 1.6307213 -0.43713836 -233.96161 0 Loop time of 0.0136461 on 1 procs for 1 steps with 116 atoms 117.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.961610138 -233.961610138 -233.961610138 Force two-norm initial, final = 0.0222181 0.0222181 Force max component initial, final = 0.0143066 0.0143066 Final line search alpha, max atom move = 2.13312e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012167 | 0.012167 | 0.012167 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001103 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 15299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15299 -233.96789 -233.96789 -2.8467958 24.919293 -4.9793835 -28.480296 -233.96789 0 15300 -233.96789 -233.96789 9.3003884 12.640796 5.4626644 9.7977051 -233.96789 0 15302 -233.96789 -233.96789 -1.9679583 -0.71496677 -5.0876595 -0.10124863 -233.96789 0 Loop time of 0.0166218 on 1 procs for 3 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.967885882 -233.967893663 -233.967893663 Force two-norm initial, final = 0.0844681 0.0144686 Force max component initial, final = 0.0626663 0.0111947 Final line search alpha, max atom move = 6.10352e-05 6.83269e-07 Iterations, force evaluations = 3 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013777 | 0.013777 | 0.013777 | 0.0 | 82.89 Neigh | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 6.21 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 2.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001321 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 15302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15302 -233.97895 -233.97895 -16.68286 24.202574 -16.820294 -57.430859 -233.97895 0 15322 -233.97912 -233.97912 6.6570743 -1.702674 3.8321461 17.841751 -233.97912 0 Loop time of 0.0358551 on 1 procs for 20 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 = -233.978949151 -233.979116975 -233.979116975 Force two-norm initial, final = 0.144441 0.0411387 Force max component initial, final = 0.126367 0.0392618 Final line search alpha, max atom move = 5.46782e-06 2.14676e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027343 | 0.027343 | 0.027343 | 0.0 | 76.26 Neigh | 0.0047193 | 0.0047193 | 0.0047193 | 0.0 | 13.16 Comm | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.00263 | | | 7.33 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 15322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15322 -233.99508 -233.99508 -21.414426 22.002313 -12.200041 -74.045551 -233.99508 0 15350 -233.99554 -233.99554 1.1975334 -0.34825985 -0.90900032 4.8498605 -233.99554 0 Loop time of 0.0459988 on 1 procs for 28 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.995080392 -233.995539476 -233.995539476 Force two-norm initial, final = 0.178412 0.0138995 Force max component initial, final = 0.162914 0.0106714 Final line search alpha, max atom move = 6.10352e-05 6.51332e-07 Iterations, force evaluations = 28 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032527 | 0.032527 | 0.032527 | 0.0 | 70.71 Neigh | 0.0086913 | 0.0086913 | 0.0086913 | 0.0 | 18.89 Comm | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003169 | | | 6.89 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 15350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15350 -234.01683 -234.01683 -42.077253 17.430872 -19.939766 -123.72286 -234.01683 0 15373 -234.01755 -234.01755 31.071214 20.336809 30.215255 42.661578 -234.01755 0 Loop time of 0.0444548 on 1 procs for 23 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.016827753 -234.017545151 -234.017545151 Force two-norm initial, final = 0.284354 0.124818 Force max component initial, final = 0.272188 0.0938657 Final line search alpha, max atom move = 4.06399e-07 3.8147e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031309 | 0.031309 | 0.031309 | 0.0 | 70.43 Neigh | 0.0086367 | 0.0086367 | 0.0086367 | 0.0 | 19.43 Comm | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002962 | | | 6.66 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 15373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15373 -234.04411 -234.04411 -23.989306 33.305913 10.170556 -115.44439 -234.04411 0 15400 -234.0457 -234.0457 -0.1382056 -7.1604265 -2.9886528 9.7344626 -234.0457 0 15407 -234.04585 -234.04585 -0.54957251 -3.3324708 -3.8665777 5.550331 -234.04585 0 Loop time of 0.0623379 on 1 procs for 34 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.044113755 -234.045852696 -234.045852696 Force two-norm initial, final = 0.274562 0.0206118 Force max component initial, final = 0.253921 0.0122101 Final line search alpha, max atom move = 2.54826e-05 3.11145e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039007 | 0.039007 | 0.039007 | 0.0 | 62.57 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 27.56 Comm | 0.002301 | 0.002301 | 0.002301 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.07 Other | | 0.003787 | | | 6.07 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 46 Dangerous builds = 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 : 15407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15407 -234.07754 -234.07754 -61.235538 12.164014 -23.047149 -172.82348 -234.07754 0 15458 -234.07941 -234.07941 10.366244 3.8210796 8.5792011 18.698451 -234.07941 0 Loop time of 0.073456 on 1 procs for 51 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.077543382 -234.07941317 -234.07941317 Force two-norm initial, final = 0.393984 0.0490046 Force max component initial, final = 0.380082 0.0411294 Final line search alpha, max atom move = 3.78864e-06 1.55824e-07 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048452 | 0.048452 | 0.048452 | 0.0 | 65.96 Neigh | 0.017757 | 0.017757 | 0.017757 | 0.0 | 24.17 Comm | 0.0026171 | 0.0026171 | 0.0026171 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.004571 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 15458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15458 -234.11467 -234.11467 -49.755268 27.41038 -8.683439 -167.99274 -234.11467 0 15485 -234.116 -234.116 10.136212 20.56246 5.8977987 3.9483774 -234.116 0 Loop time of 0.0518479 on 1 procs for 27 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.114665388 -234.116002916 -234.116002916 Force two-norm initial, final = 0.383864 0.0510946 Force max component initial, final = 0.369372 0.0451961 Final line search alpha, max atom move = 4.31185e-06 1.94879e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03583 | 0.03583 | 0.03583 | 0.0 | 69.11 Neigh | 0.010794 | 0.010794 | 0.010794 | 0.0 | 20.82 Comm | 0.001816 | 0.001816 | 0.001816 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.00336 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15485 -234.15075 -234.15075 -47.216639 45.293388 -9.7568879 -177.18642 -234.15075 0 15500 -234.15246 -234.15246 -15.369308 -43.910821 1.3709519 -3.5680539 -234.15246 0 15546 -234.15405 -234.15405 1.8025789 0.11269108 0.44216559 4.85288 -234.15405 0 Loop time of 0.0924358 on 1 procs for 61 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.150747614 -234.1540463 -234.1540463 Force two-norm initial, final = 0.412259 0.0173699 Force max component initial, final = 0.389517 0.0106712 Final line search alpha, max atom move = 3.05176e-05 3.25658e-07 Iterations, force evaluations = 61 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05859 | 0.05859 | 0.05859 | 0.0 | 63.38 Neigh | 0.024595 | 0.024595 | 0.024595 | 0.0 | 26.61 Comm | 0.0034986 | 0.0034986 | 0.0034986 | 0.0 | 3.78 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.07 Other | | 0.005666 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 15546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15546 -234.18738 -234.18738 -56.364734 17.355098 -14.566063 -171.88324 -234.18738 0 15570 -234.18872 -234.18872 4.5430615 4.8003495 -4.9562298 13.785065 -234.18872 0 Loop time of 0.047508 on 1 procs for 24 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.187377063 -234.188718621 -234.188718621 Force two-norm initial, final = 0.389357 0.0379603 Force max component initial, final = 0.377793 0.0303073 Final line search alpha, max atom move = 5.39001e-06 1.63357e-07 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033303 | 0.033303 | 0.033303 | 0.0 | 70.10 Neigh | 0.0092983 | 0.0092983 | 0.0092983 | 0.0 | 19.57 Comm | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003193 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 15570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15570 -234.21658 -234.21658 -52.379826 6.106518 -18.982339 -144.26366 -234.21658 0 15591 -234.21792 -234.21792 17.376331 26.991456 5.8919602 19.245578 -234.21792 0 Loop time of 0.0338352 on 1 procs for 21 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21657677 -234.217916612 -234.217916612 Force two-norm initial, final = 0.327609 0.0797544 Force max component initial, final = 0.317032 0.0592974 Final line search alpha, max atom move = 1.04396e-06 6.19041e-08 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02503 | 0.02503 | 0.02503 | 0.0 | 73.98 Neigh | 0.0054688 | 0.0054688 | 0.0054688 | 0.0 | 16.16 Comm | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002217 | | | 6.55 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15591 -234.23784 -234.23784 -33.051357 13.200569 -4.595414 -107.75922 -234.23784 0 15600 -234.23875 -234.23875 -3.407825 -16.560334 -4.566542 10.903401 -234.23875 0 15680 -234.24092 -234.24092 2.4190256 9.684347 -7.0914731 4.664203 -234.24092 0 Loop time of 0.135523 on 1 procs for 89 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 = -234.237835329 -234.24091933 -234.24091933 Force two-norm initial, final = 0.250571 0.030173 Force max component initial, final = 0.236767 0.0212725 Final line search alpha, max atom move = 7.17302e-06 1.52588e-07 Iterations, force evaluations = 89 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088284 | 0.088284 | 0.088284 | 0.0 | 65.14 Neigh | 0.032494 | 0.032494 | 0.032494 | 0.0 | 23.98 Comm | 0.0051074 | 0.0051074 | 0.0051074 | 0.0 | 3.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.09 Other | | 0.009499 | | | 7.01 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15680 -234.25171 -234.25171 -35.541764 -14.263227 -10.025532 -82.336533 -234.25171 0 15690 -234.25195 -234.25195 12.735218 13.069981 13.624644 11.511031 -234.25195 0 Loop time of 0.029676 on 1 procs for 10 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251705382 -234.251952581 -234.251952581 Force two-norm initial, final = 0.189064 0.0508614 Force max component initial, final = 0.180886 0.0299278 Final line search alpha, max atom move = 3.9017e-06 1.16769e-07 Iterations, force evaluations = 10 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020692 | 0.020692 | 0.020692 | 0.0 | 69.73 Neigh | 0.0056808 | 0.0056808 | 0.0056808 | 0.0 | 19.14 Comm | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002163 | | | 7.29 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15690 -234.25085 -234.25085 -5.3643385 -17.291675 20.968659 -19.77 -234.25085 0 15692 -234.25086 -234.25086 17.937146 13.072421 22.934028 17.804989 -234.25086 0 Loop time of 0.0178709 on 1 procs for 2 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250853458 -234.250863453 -234.250863453 Force two-norm initial, final = 0.0778976 0.0741808 Force max component initial, final = 0.0460611 0.0503722 Final line search alpha, max atom move = 1.67605e-06 8.44264e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014638 | 0.014638 | 0.014638 | 0.0 | 81.91 Neigh | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 5.49 Comm | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001695 | | | 9.49 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 15692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15692 -234.23824 -234.23824 20.505486 -22.32355 40.68357 43.156438 -234.23824 0 15693 -234.23824 -234.23824 20.505486 -22.32355 40.68357 43.156438 -234.23824 0 Loop time of 0.013694 on 1 procs for 1 steps with 116 atoms 116.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238239905 -234.238239905 -234.238239905 Force two-norm initial, final = 0.13979 0.13979 Force max component initial, final = 0.0947951 0.0947951 Final line search alpha, max atom move = 4.02415e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011638 | 0.011638 | 0.011638 | 0.0 | 84.99 Neigh | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 4.82 Comm | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.09 Other | | 0.0009856 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 15693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15693 -234.21562 -234.21562 41.405516 -63.771418 67.465444 120.52252 -234.21562 0 15700 -234.21587 -234.21587 -4.063253 70.794616 -94.545963 11.561588 -234.21587 0 15702 -234.21594 -234.21594 30.819924 44.518623 25.516308 22.424841 -234.21594 0 Loop time of 0.0252829 on 1 procs for 9 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.215615175 -234.215941669 -234.215941669 Force two-norm initial, final = 0.336595 0.123429 Force max component initial, final = 0.264733 0.097837 Final line search alpha, max atom move = 6.43883e-07 6.29956e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019686 | 0.019686 | 0.019686 | 0.0 | 77.86 Neigh | 0.0028398 | 0.0028398 | 0.0028398 | 0.0 | 11.23 Comm | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 3.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001897 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15702 -234.1863 -234.1863 66.256492 -0.76008028 58.067591 141.46196 -234.1863 0 15737 -234.18734 -234.18734 11.028986 14.773627 10.101103 8.2122293 -234.18734 0 Loop time of 0.0569649 on 1 procs for 35 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.186298092 -234.187336622 -234.187336622 Force two-norm initial, final = 0.342672 0.0437531 Force max component initial, final = 0.310737 0.0324638 Final line search alpha, max atom move = 4.00385e-06 1.2998e-07 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037696 | 0.037696 | 0.037696 | 0.0 | 66.17 Neigh | 0.013557 | 0.013557 | 0.013557 | 0.0 | 23.80 Comm | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003642 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 34 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 : 15737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15737 -234.16992 -234.16992 63.296581 36.835353 14.921953 138.13244 -234.16992 0 15757 -234.17064 -234.17064 0.97670346 -0.54494643 2.7563194 0.71873735 -234.17064 0 Loop time of 0.0463302 on 1 procs for 20 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.169922104 -234.170642393 -234.170642393 Force two-norm initial, final = 0.321551 0.0175187 Force max component initial, final = 0.303469 0.00605713 Final line search alpha, max atom move = 3.05176e-05 1.84849e-07 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032157 | 0.032157 | 0.032157 | 0.0 | 69.41 Neigh | 0.009244 | 0.009244 | 0.009244 | 0.0 | 19.95 Comm | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003231 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15757 -234.13547 -234.13547 50.417935 -40.159949 32.116896 159.29686 -234.13547 0 15792 -234.13742 -234.13742 4.6652363 1.3235884 5.6924323 6.9796882 -234.13742 0 Loop time of 0.0627699 on 1 procs for 35 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.135474404 -234.137419289 -234.137419289 Force two-norm initial, final = 0.379379 0.0229413 Force max component initial, final = 0.350022 0.0153333 Final line search alpha, max atom move = 1.76373e-05 2.70438e-07 Iterations, force evaluations = 35 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039529 | 0.039529 | 0.039529 | 0.0 | 62.97 Neigh | 0.016824 | 0.016824 | 0.016824 | 0.0 | 26.80 Comm | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.09 Other | | 0.003998 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 42 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 : 15792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15792 -234.10441 -234.10441 60.314998 -27.515709 34.676867 173.78384 -234.10441 0 15800 -234.10555 -234.10555 70.37053 113.91518 -12.232091 109.4285 -234.10555 0 15835 -234.10645 -234.10645 5.5914058 8.8626445 0.84836412 7.0632088 -234.10645 0 Loop time of 0.064851 on 1 procs for 43 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.104407915 -234.106448833 -234.106448833 Force two-norm initial, final = 0.403363 0.0293801 Force max component initial, final = 0.38191 0.0194846 Final line search alpha, max atom move = 9.43711e-06 1.83878e-07 Iterations, force evaluations = 43 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044306 | 0.044306 | 0.044306 | 0.0 | 68.32 Neigh | 0.013845 | 0.013845 | 0.013845 | 0.0 | 21.35 Comm | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 3.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.004324 | | | 6.67 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 38 Dangerous builds = 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 : 15835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15835 -234.07919 -234.07919 60.39231 -9.9238878 26.591408 164.50941 -234.07919 0 15852 -234.08013 -234.08013 -9.0561842 -1.5055056 -13.000164 -12.662883 -234.08013 0 Loop time of 0.0372279 on 1 procs for 17 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.079192799 -234.080130183 -234.080130183 Force two-norm initial, final = 0.374192 0.0420776 Force max component initial, final = 0.361596 0.0285806 Final line search alpha, max atom move = 6.22863e-06 1.78018e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027287 | 0.027287 | 0.027287 | 0.0 | 73.30 Neigh | 0.0059848 | 0.0059848 | 0.0059848 | 0.0 | 16.08 Comm | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.11 Other | | 0.002645 | | | 7.11 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15852 -234.05882 -234.05882 39.57378 -16.934217 8.2272499 127.42831 -234.05882 0 15900 -234.06047 -234.06047 -5.6105707 -4.0917269 4.1398056 -16.879791 -234.06047 0 15920 -234.06077 -234.06077 2.7925138 2.6038382 2.8402774 2.9334259 -234.06077 0 Loop time of 0.096468 on 1 procs for 68 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.058822647 -234.060770332 -234.060770332 Force two-norm initial, final = 0.291825 0.0173341 Force max component initial, final = 0.280146 0.00644824 Final line search alpha, max atom move = 3.05176e-05 1.96785e-07 Iterations, force evaluations = 68 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063491 | 0.063491 | 0.063491 | 0.0 | 65.82 Neigh | 0.022787 | 0.022787 | 0.022787 | 0.0 | 23.62 Comm | 0.003886 | 0.003886 | 0.003886 | 0.0 | 4.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.09 Other | | 0.006198 | | | 6.42 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 15920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15920 -234.04675 -234.04675 38.493725 -11.481548 17.659573 109.30315 -234.04675 0 15940 -234.04719 -234.04719 5.1518076 4.7195618 2.3877178 8.3481431 -234.04719 0 Loop time of 0.0357769 on 1 procs for 20 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 = -234.046747512 -234.047187606 -234.047187606 Force two-norm initial, final = 0.248667 0.0246403 Force max component initial, final = 0.240334 0.0183535 Final line search alpha, max atom move = 1.66277e-05 3.05176e-07 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024347 | 0.024347 | 0.024347 | 0.0 | 68.05 Neigh | 0.0079408 | 0.0079408 | 0.0079408 | 0.0 | 22.20 Comm | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002185 | | | 6.11 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 22 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 : 15940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15940 -234.03869 -234.03869 29.057625 -7.3760944 11.710732 82.838237 -234.03869 0 15957 -234.03906 -234.03906 -5.4267695 -0.050586604 -6.864855 -9.3648668 -234.03906 0 Loop time of 0.0296731 on 1 procs for 17 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.03868908 -234.039055573 -234.039055573 Force two-norm initial, final = 0.188934 0.0286196 Force max component initial, final = 0.182162 0.0205915 Final line search alpha, max atom move = 1.39339e-05 2.86921e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021517 | 0.021517 | 0.021517 | 0.0 | 72.51 Neigh | 0.0052631 | 0.0052631 | 0.0052631 | 0.0 | 17.74 Comm | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.001858 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15957 -234.03512 -234.03512 7.6927275 -7.8047135 -2.1350243 33.01792 -234.03512 0 15958 -234.03512 -234.03512 7.6927275 -7.8047135 -2.1350243 33.01792 -234.03512 0 Loop time of 0.0183549 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.03511785 -234.03511785 -234.03511785 Force two-norm initial, final = 0.0785643 0.0785643 Force max component initial, final = 0.0726139 0.0726139 Final line search alpha, max atom move = 1.05068e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015572 | 0.015572 | 0.015572 | 0.0 | 84.84 Neigh | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 3.60 Comm | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001549 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 15958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15958 -234.03469 -234.03469 13.347362 -7.4708894 -0.81085962 48.323834 -234.03469 0 16000 -234.03534 -234.03534 -26.085724 -23.261307 -48.715686 -6.2801773 -234.03534 0 16018 -234.03562 -234.03562 2.4972398 -1.5249281 6.6975386 2.3191088 -234.03562 0 Loop time of 0.0928509 on 1 procs for 60 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.034686364 -234.035621823 -234.035621823 Force two-norm initial, final = 0.111175 0.0208104 Force max component initial, final = 0.106275 0.0147306 Final line search alpha, max atom move = 1.52588e-05 2.24771e-07 Iterations, force evaluations = 60 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058352 | 0.058352 | 0.058352 | 0.0 | 62.85 Neigh | 0.024809 | 0.024809 | 0.024809 | 0.0 | 26.72 Comm | 0.0034585 | 0.0034585 | 0.0034585 | 0.0 | 3.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.08 Other | | 0.006127 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 60 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 : 16018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16018 -234.03841 -234.03841 1.3193322 7.7771736 5.0712236 -8.8904006 -234.03841 0 16027 -234.03844 -234.03844 6.0020649 8.3061366 2.9004389 6.7996193 -234.03844 0 Loop time of 0.023232 on 1 procs for 9 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.038409418 -234.038438933 -234.038438933 Force two-norm initial, final = 0.0304264 0.0257175 Force max component initial, final = 0.0195529 0.0182675 Final line search alpha, max atom move = 1.5229e-05 2.78196e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017605 | 0.017605 | 0.017605 | 0.0 | 75.78 Neigh | 0.0033522 | 0.0033522 | 0.0033522 | 0.0 | 14.43 Comm | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.001534 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 16027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16027 -234.04473 -234.04473 -3.296613 24.488897 -2.3418648 -32.036871 -234.04473 0 16030 -234.04474 -234.04474 9.6653919 12.095187 6.2128021 10.688187 -234.04474 0 Loop time of 0.0187809 on 1 procs for 3 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.044726311 -234.044738352 -234.044738352 Force two-norm initial, final = 0.0917143 0.0442119 Force max component initial, final = 0.0704587 0.0265979 Final line search alpha, max atom move = 5.73684e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015491 | 0.015491 | 0.015491 | 0.0 | 82.48 Neigh | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 6.93 Comm | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.14 Other | | 0.001407 | | | 7.49 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 16030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16030 -234.05513 -234.05513 -10.284278 30.797396 -3.599566 -58.050663 -234.05513 0 16055 -234.0558 -234.0558 1.8212453 2.4114749 -2.3557829 5.4080439 -234.0558 0 Loop time of 0.0533371 on 1 procs for 25 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.055126888 -234.055797537 -234.055797537 Force two-norm initial, final = 0.154815 0.0176329 Force max component initial, final = 0.127667 0.0118945 Final line search alpha, max atom move = 3.05176e-05 3.6299e-07 Iterations, force evaluations = 25 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035145 | 0.035145 | 0.035145 | 0.0 | 65.89 Neigh | 0.012707 | 0.012707 | 0.012707 | 0.0 | 23.82 Comm | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003673 | | | 6.89 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 16055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16055 -234.07169 -234.07169 -32.130027 19.720099 -18.035481 -98.0747 -234.07169 0 16070 -234.07213 -234.07213 9.8741608 10.33231 10.068555 9.2216177 -234.07213 0 Loop time of 0.039674 on 1 procs for 15 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.071686764 -234.072126492 -234.072126492 Force two-norm initial, final = 0.228109 0.0420176 Force max component initial, final = 0.215673 0.0227159 Final line search alpha, max atom move = 3.60097e-06 8.17992e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027975 | 0.027975 | 0.027975 | 0.0 | 70.51 Neigh | 0.0077941 | 0.0077941 | 0.0077941 | 0.0 | 19.65 Comm | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002584 | | | 6.51 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 16070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16070 -234.09337 -234.09337 -35.245507 25.930595 -10.779766 -120.88735 -234.09337 0 16085 -234.09423 -234.09423 18.864732 37.443057 9.6603863 9.490752 -234.09423 0 Loop time of 0.0367701 on 1 procs for 15 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.093372168 -234.094230572 -234.094230572 Force two-norm initial, final = 0.279351 0.0918055 Force max component initial, final = 0.265805 0.0823108 Final line search alpha, max atom move = 1.15532e-06 9.50956e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025902 | 0.025902 | 0.025902 | 0.0 | 70.44 Neigh | 0.0070846 | 0.0070846 | 0.0070846 | 0.0 | 19.27 Comm | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002506 | | | 6.82 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 16085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16085 -234.1203 -234.1203 -32.757094 54.339047 -15.029967 -137.58036 -234.1203 0 16100 -234.12185 -234.12185 159.31477 263.36427 119.84313 94.736918 -234.12185 0 16131 -234.1225 -234.1225 2.8701405 4.2064883 4.7666175 -0.36268418 -234.1225 0 Loop time of 0.08022 on 1 procs for 46 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.120303063 -234.12250382 -234.12250382 Force two-norm initial, final = 0.334493 0.0211377 Force max component initial, final = 0.302458 0.010478 Final line search alpha, max atom move = 1.52588e-05 1.59881e-07 Iterations, force evaluations = 46 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049216 | 0.049216 | 0.049216 | 0.0 | 61.35 Neigh | 0.022862 | 0.022862 | 0.022862 | 0.0 | 28.50 Comm | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 3.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.08 Other | | 0.004957 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 60 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16131 -234.15218 -234.15218 -48.515869 28.610725 -21.767894 -152.39044 -234.15218 0 16169 -234.1541 -234.1541 8.6729016 11.627964 -1.304098 15.694839 -234.1541 0 Loop time of 0.0639679 on 1 procs for 38 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.152183931 -234.154096557 -234.154096557 Force two-norm initial, final = 0.354006 0.046897 Force max component initial, final = 0.33497 0.0345062 Final line search alpha, max atom move = 4.69471e-06 1.61997e-07 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043501 | 0.043501 | 0.043501 | 0.0 | 68.00 Neigh | 0.014002 | 0.014002 | 0.014002 | 0.0 | 21.89 Comm | 0.0022438 | 0.0022438 | 0.0022438 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.004172 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16169 -234.18433 -234.18433 -37.23585 43.258171 -27.294637 -127.67109 -234.18433 0 16200 -234.18597 -234.18597 6.3893681 4.5883903 9.8286544 4.7510595 -234.18597 0 16220 -234.18622 -234.18622 0.7176226 -0.046988275 -0.073104616 2.2729607 -234.18622 0 Loop time of 0.0744882 on 1 procs for 51 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184332132 -234.18621736 -234.18621736 Force two-norm initial, final = 0.312947 0.0114507 Force max component initial, final = 0.280584 0.00499623 Final line search alpha, max atom move = 6.10352e-05 3.04946e-07 Iterations, force evaluations = 51 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050307 | 0.050307 | 0.050307 | 0.0 | 67.54 Neigh | 0.016673 | 0.016673 | 0.016673 | 0.0 | 22.38 Comm | 0.0025351 | 0.0025351 | 0.0025351 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.004894 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 16220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16220 -234.21384 -234.21384 -37.707806 32.221291 -23.517963 -121.82675 -234.21384 0 16270 -234.2151 -234.2151 10.401041 8.4639502 10.2954 12.443774 -234.2151 0 Loop time of 0.071667 on 1 procs for 50 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.213843307 -234.215096435 -234.215096435 Force two-norm initial, final = 0.28805 0.0416147 Force max component initial, final = 0.267705 0.0273491 Final line search alpha, max atom move = 6.04736e-06 1.6539e-07 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052445 | 0.052445 | 0.052445 | 0.0 | 73.18 Neigh | 0.01206 | 0.01206 | 0.01206 | 0.0 | 16.83 Comm | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.17 Other | | 0.004769 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 16270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16270 -234.23641 -234.23641 -18.071242 34.456606 -8.3505562 -80.319776 -234.23641 0 16291 -234.23689 -234.23689 9.0879351 11.415097 8.233686 7.615022 -234.23689 0 Loop time of 0.041265 on 1 procs for 21 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236414303 -234.236891474 -234.236891474 Force two-norm initial, final = 0.19723 0.0396435 Force max component initial, final = 0.176473 0.0250739 Final line search alpha, max atom move = 5.04534e-06 1.26506e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02686 | 0.02686 | 0.02686 | 0.0 | 65.09 Neigh | 0.0094168 | 0.0094168 | 0.0094168 | 0.0 | 22.82 Comm | 0.0023444 | 0.0023444 | 0.0023444 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002609 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 16291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16291 -234.24876 -234.24876 -4.8772771 30.24781 -3.0713485 -41.808293 -234.24876 0 16293 -234.24877 -234.24877 15.900424 21.649817 11.717424 14.33403 -234.24877 0 Loop time of 0.016551 on 1 procs for 2 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248756057 -234.248766057 -234.248766057 Force two-norm initial, final = 0.115029 0.0651904 Force max component initial, final = 0.091851 0.0475569 Final line search alpha, max atom move = 2.28583e-06 1.08707e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014097 | 0.014097 | 0.014097 | 0.0 | 85.17 Neigh | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 4.22 Comm | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001301 | | | 7.86 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: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 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 : 16293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16293 -234.24909 -234.24909 19.919131 33.883397 9.3503863 16.523609 -234.24909 0 16294 -234.24909 -234.24909 19.919131 33.883397 9.3503863 16.523609 -234.24909 0 Loop time of 0.0126221 on 1 procs for 1 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249088907 -234.249088907 -234.249088907 Force two-norm initial, final = 0.0868565 0.0868565 Force max component initial, final = 0.0744369 0.0744369 Final line search alpha, max atom move = 1.02495e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011357 | 0.011357 | 0.011357 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.10 Other | | 0.0009513 | | | 7.54 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 16294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16294 -234.23753 -234.23753 41.944686 39.170031 15.412661 71.251367 -234.23753 0 16300 -234.23753 -234.23753 27.718801 25.412322 3.1718454 54.572237 -234.23753 0 16303 -234.23753 -234.23753 27.558542 25.258394 3.0398632 54.377369 -234.23753 0 Loop time of 0.0469911 on 1 procs for 9 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237526108 -234.237528307 -234.237528307 Force two-norm initial, final = 0.184303 0.135312 Force max component initial, final = 0.156529 0.119461 Final line search alpha, max atom move = 6.38653e-07 7.62939e-08 Iterations, force evaluations = 9 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032536 | 0.032536 | 0.032536 | 0.0 | 69.24 Neigh | 0.0089822 | 0.0089822 | 0.0089822 | 0.0 | 19.11 Comm | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 3.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.10 Other | | 0.003802 | | | 8.09 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 16303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16303 -234.21454 -234.21454 64.370916 19.472504 15.498096 158.14215 -234.21454 0 16319 -234.21574 -234.21574 14.021599 13.026194 22.755142 6.2834591 -234.21574 0 Loop time of 0.0329571 on 1 procs for 16 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.214535934 -234.21574086 -234.21574086 Force two-norm initial, final = 0.361582 0.0604466 Force max component initial, final = 0.347426 0.0500034 Final line search alpha, max atom move = 2.24186e-06 1.12101e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023109 | 0.023109 | 0.023109 | 0.0 | 70.12 Neigh | 0.0065529 | 0.0065529 | 0.0065529 | 0.0 | 19.88 Comm | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002053 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 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 : 16319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16319 -234.18439 -234.18439 59.185275 -6.6818568 38.562192 145.67549 -234.18439 0 16331 -234.18542 -234.18542 5.9353657 7.9103294 10.673684 -0.77791607 -234.18542 0 Loop time of 0.037092 on 1 procs for 12 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184388739 -234.185421279 -234.185421279 Force two-norm initial, final = 0.341176 0.0438079 Force max component initial, final = 0.320079 0.0234549 Final line search alpha, max atom move = 6.50559e-06 1.52588e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026037 | 0.026037 | 0.026037 | 0.0 | 70.20 Neigh | 0.007035 | 0.007035 | 0.007035 | 0.0 | 18.97 Comm | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002716 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 16331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16331 -234.14856 -234.14856 55.418772 -24.37389 27.906264 162.72394 -234.14856 0 16357 -234.1502 -234.1502 5.2524183 12.493715 12.424378 -9.1608382 -234.1502 0 Loop time of 0.0570149 on 1 procs for 26 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.148556854 -234.150199019 -234.150199019 Force two-norm initial, final = 0.374537 0.0465718 Force max component initial, final = 0.357589 0.0274664 Final line search alpha, max atom move = 4.62773e-06 1.27107e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035687 | 0.035687 | 0.035687 | 0.0 | 62.59 Neigh | 0.015377 | 0.015377 | 0.015377 | 0.0 | 26.97 Comm | 0.002161 | 0.002161 | 0.002161 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.003749 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 34 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 : 16357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16357 -234.11094 -234.11094 58.941449 -23.919417 30.568494 170.17527 -234.11094 0 16384 -234.11288 -234.11288 9.6395092 6.050305 6.3209415 16.547281 -234.11288 0 Loop time of 0.04404 on 1 procs for 27 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 = -234.110940328 -234.112876212 -234.112876212 Force two-norm initial, final = 0.393451 0.0460894 Force max component initial, final = 0.374017 0.0363615 Final line search alpha, max atom move = 3.15048e-06 1.14556e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030076 | 0.030076 | 0.030076 | 0.0 | 68.29 Neigh | 0.0096266 | 0.0096266 | 0.0096266 | 0.0 | 21.86 Comm | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.002764 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 16384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16384 -234.07475 -234.07475 68.260307 -23.711596 25.816059 202.67646 -234.07475 0 16400 -234.07667 -234.07667 -11.987082 -1.7097143 -19.011319 -15.240214 -234.07667 0 16412 -234.07703 -234.07703 9.2217408 3.7518087 8.5127014 15.400712 -234.07703 0 Loop time of 0.0483301 on 1 procs for 28 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.074745362 -234.077027206 -234.077027206 Force two-norm initial, final = 0.464529 0.042424 Force max component initial, final = 0.445516 0.0338461 Final line search alpha, max atom move = 5.31787e-06 1.79989e-07 Iterations, force evaluations = 28 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031493 | 0.031493 | 0.031493 | 0.0 | 65.16 Neigh | 0.012039 | 0.012039 | 0.012039 | 0.0 | 24.91 Comm | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 3.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.002992 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 16412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16412 -234.04386 -234.04386 68.699649 -15.874712 28.631343 193.34231 -234.04386 0 16462 -234.04597 -234.04597 25.928624 7.7257892 37.710461 32.349621 -234.04597 0 Loop time of 0.0788028 on 1 procs for 50 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.043857345 -234.045971788 -234.045971788 Force two-norm initial, final = 0.439197 0.111202 Force max component initial, final = 0.42508 0.0829302 Final line search alpha, max atom move = 8.67662e-07 7.19554e-08 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050782 | 0.050782 | 0.050782 | 0.0 | 64.44 Neigh | 0.02003 | 0.02003 | 0.02003 | 0.0 | 25.42 Comm | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.07 Other | | 0.005069 | | | 6.43 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 48 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 : 16462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16462 -234.0193 -234.0193 79.283886 -8.236149 56.931644 189.15616 -234.0193 0 16495 -234.02093 -234.02093 11.394699 11.602308 12.057002 10.524789 -234.02093 0 Loop time of 0.054894 on 1 procs for 33 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.019304694 -234.020927443 -234.020927443 Force two-norm initial, final = 0.442373 0.0477113 Force max component initial, final = 0.415941 0.026517 Final line search alpha, max atom move = 3.48375e-06 9.23785e-08 Iterations, force evaluations = 33 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033649 | 0.033649 | 0.033649 | 0.0 | 61.30 Neigh | 0.015957 | 0.015957 | 0.015957 | 0.0 | 29.07 Comm | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003198 | | | 5.83 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 42 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 : 16495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16495 -234.00135 -234.00135 51.651406 -6.3979824 28.422491 132.92971 -234.00135 0 16500 -234.00155 -234.00155 120.06086 90.62372 28.302511 241.25635 -234.00155 0 16557 -234.00278 -234.00278 9.3908821 1.1849465 5.2496366 21.738063 -234.00278 0 Loop time of 0.0999281 on 1 procs for 62 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.001352169 -234.002784308 -234.002784308 Force two-norm initial, final = 0.306083 0.0513349 Force max component initial, final = 0.292366 0.0478082 Final line search alpha, max atom move = 3.57051e-06 1.707e-07 Iterations, force evaluations = 62 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061646 | 0.061646 | 0.061646 | 0.0 | 61.69 Neigh | 0.028182 | 0.028182 | 0.028182 | 0.0 | 28.20 Comm | 0.0037663 | 0.0037663 | 0.0037663 | 0.0 | 3.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.08 Other | | 0.006233 | | | 6.24 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 16557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16557 -233.98978 -233.98978 34.269174 -19.248164 17.701936 104.35375 -233.98978 0 16582 -233.99009 -233.99009 2.4808939 5.692368 -0.43538071 2.1856943 -233.99009 0 Loop time of 0.0465438 on 1 procs for 25 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.989777542 -233.990085681 -233.990085681 Force two-norm initial, final = 0.239681 0.0150626 Force max component initial, final = 0.229551 0.0125248 Final line search alpha, max atom move = 4.87313e-05 6.10352e-07 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034309 | 0.034309 | 0.034309 | 0.0 | 73.71 Neigh | 0.0072858 | 0.0072858 | 0.0072858 | 0.0 | 15.65 Comm | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.13 Other | | 0.003337 | | | 7.17 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16582 -233.98235 -233.98235 15.388552 -12.265345 7.4629129 50.968089 -233.98235 0 16600 -233.9825 -233.9825 -2.0968684 5.0795614 -7.2634175 -4.1067492 -233.9825 0 16605 -233.9825 -233.9825 -2.4165822 -4.6716902 -2.1187905 -0.45926585 -233.9825 0 Loop time of 0.0408859 on 1 procs for 23 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.982351813 -233.98250146 -233.98250146 Force two-norm initial, final = 0.118882 0.0157156 Force max component initial, final = 0.112127 0.0102786 Final line search alpha, max atom move = 3.05176e-05 3.13679e-07 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029295 | 0.029295 | 0.029295 | 0.0 | 71.65 Neigh | 0.0075271 | 0.0075271 | 0.0075271 | 0.0 | 18.41 Comm | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 3.22 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002699 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16605 -233.97952 -233.97952 2.9258286 -12.974666 1.2117818 20.54037 -233.97952 0 16614 -233.97958 -233.97958 4.5618614 1.9175106 5.0885372 6.6795365 -233.97958 0 Loop time of 0.0203109 on 1 procs for 9 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 = -233.97952457 -233.979578777 -233.979578777 Force two-norm initial, final = 0.0563624 0.0222574 Force max component initial, final = 0.0451901 0.014695 Final line search alpha, max atom move = 1.45979e-05 2.14516e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016379 | 0.016379 | 0.016379 | 0.0 | 80.64 Neigh | 0.001987 | 0.001987 | 0.001987 | 0.0 | 9.78 Comm | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001337 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 16614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16614 -233.9811 -233.9811 5.3632781 7.7986106 3.9659431 4.3252806 -233.9811 0 16617 -233.9811 -233.9811 0.74959548 2.6691715 -0.43193599 0.011550919 -233.9811 0 Loop time of 0.0151589 on 1 procs for 3 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.981095066 -233.981095216 -233.981095216 Force two-norm initial, final = 0.025062 0.0142016 Force max component initial, final = 0.0171576 0.00587243 Final line search alpha, max atom move = 6.10352e-05 3.58424e-07 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013629 | 0.013629 | 0.013629 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.13 Other | | 0.001135 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 16617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16617 -233.98704 -233.98704 -3.851857 20.941374 -6.0784767 -26.418468 -233.98704 0 16627 -233.98712 -233.98712 3.9654045 2.4330383 3.7237783 5.7393968 -233.98712 0 Loop time of 0.0202692 on 1 procs for 10 steps with 116 atoms 118.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.987043517 -233.987121158 -233.987121158 Force two-norm initial, final = 0.0786346 0.0172784 Force max component initial, final = 0.0581234 0.0126279 Final line search alpha, max atom move = 3.16498e-05 3.9967e-07 Iterations, force evaluations = 10 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014999 | 0.014999 | 0.014999 | 0.0 | 74.00 Neigh | 0.0033097 | 0.0033097 | 0.0033097 | 0.0 | 16.33 Comm | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001297 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 16627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16627 -233.99769 -233.99769 -10.466316 26.367019 -6.5438246 -51.222143 -233.99769 0 16637 -233.99784 -233.99784 2.9043859 -1.0304293 6.9212786 2.8223083 -233.99784 0 Loop time of 0.030241 on 1 procs for 10 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.997689404 -233.997836118 -233.997836118 Force two-norm initial, final = 0.130675 0.0189599 Force max component initial, final = 0.112691 0.015227 Final line search alpha, max atom move = 3.05176e-05 4.64692e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022918 | 0.022918 | 0.022918 | 0.0 | 75.78 Neigh | 0.0038831 | 0.0038831 | 0.0038831 | 0.0 | 12.84 Comm | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002421 | | | 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 16637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16637 -234.01331 -234.01331 -25.071175 21.365541 -7.7046717 -88.874394 -234.01331 0 16649 -234.01369 -234.01369 -8.1849767 -19.767875 -5.2399509 0.4528956 -234.01369 0 Loop time of 0.033987 on 1 procs for 12 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013314417 -234.013693462 -234.013693462 Force two-norm initial, final = 0.206458 0.0477886 Force max component initial, final = 0.195518 0.0434776 Final line search alpha, max atom move = 3.25924e-06 1.41704e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023817 | 0.023817 | 0.023817 | 0.0 | 70.08 Neigh | 0.0066323 | 0.0066323 | 0.0066323 | 0.0 | 19.51 Comm | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002332 | | | 6.86 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16649 -234.03431 -234.03431 -50.392425 -2.7871263 -23.317258 -125.07289 -234.03431 0 16671 -234.03534 -234.03534 23.301549 22.948383 16.456951 30.499314 -234.03534 0 Loop time of 0.0395429 on 1 procs for 22 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.034309847 -234.035344932 -234.035344932 Force two-norm initial, final = 0.287343 0.0941793 Force max component initial, final = 0.275133 0.0670962 Final line search alpha, max atom move = 7.69785e-07 5.16497e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027943 | 0.027943 | 0.027943 | 0.0 | 70.67 Neigh | 0.0076652 | 0.0076652 | 0.0076652 | 0.0 | 19.38 Comm | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002514 | | | 6.36 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 16671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16671 -234.06164 -234.06164 -30.511276 36.392868 -3.5368257 -124.38987 -234.06164 0 16683 -234.06266 -234.06266 -8.6473591 -23.801868 -10.364063 8.2238543 -234.06266 0 Loop time of 0.0352991 on 1 procs for 12 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.061644365 -234.062655947 -234.062655947 Force two-norm initial, final = 0.292926 0.0675491 Force max component initial, final = 0.273569 0.0523295 Final line search alpha, max atom move = 2.29859e-06 1.20284e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024374 | 0.024374 | 0.024374 | 0.0 | 69.05 Neigh | 0.0071356 | 0.0071356 | 0.0071356 | 0.0 | 20.21 Comm | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002565 | | | 7.27 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 16683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16683 -234.09299 -234.09299 -66.682121 -8.4387576 -30.472175 -161.13543 -234.09299 0 16700 -234.09534 -234.09534 146.22563 35.983007 161.85854 240.83534 -234.09534 0 16721 -234.09625 -234.09625 0.70546615 3.4888561 1.654305 -3.0267626 -234.09625 0 Loop time of 0.056999 on 1 procs for 38 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.092989096 -234.096250322 -234.096250322 Force two-norm initial, final = 0.37223 0.0171317 Force max component initial, final = 0.354349 0.00766987 Final line search alpha, max atom move = 3.05176e-05 2.34066e-07 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03864 | 0.03864 | 0.03864 | 0.0 | 67.79 Neigh | 0.012775 | 0.012775 | 0.012775 | 0.0 | 22.41 Comm | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.003496 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 39 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 : 16721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16721 -234.13017 -234.13017 -56.023582 27.928916 -17.202097 -178.79757 -234.13017 0 16760 -234.13218 -234.13218 18.497849 9.2044288 16.359184 29.929933 -234.13218 0 Loop time of 0.061955 on 1 procs for 39 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.130168203 -234.132178733 -234.132178733 Force two-norm initial, final = 0.40857 0.0805431 Force max component initial, final = 0.393099 0.0658191 Final line search alpha, max atom move = 1.61304e-06 1.06169e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041277 | 0.041277 | 0.041277 | 0.0 | 66.62 Neigh | 0.014295 | 0.014295 | 0.014295 | 0.0 | 23.07 Comm | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.00403 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 16760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16760 -234.16611 -234.16611 -34.871638 36.401639 -0.9940593 -140.02249 -234.16611 0 16800 -234.1681 -234.1681 -16.87846 0.62252081 -43.348803 -7.909098 -234.1681 0 16831 -234.16882 -234.16882 6.5175268 6.7062306 6.9656652 5.8806847 -234.16882 0 Loop time of 0.19502 on 1 procs for 71 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.166110143 -234.168823691 -234.168823691 Force two-norm initial, final = 0.32664 0.0279189 Force max component initial, final = 0.307781 0.0153091 Final line search alpha, max atom move = 1.21058e-05 1.85328e-07 Iterations, force evaluations = 71 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13555 | 0.13555 | 0.13555 | 0.0 | 69.50 Neigh | 0.03701 | 0.03701 | 0.03701 | 0.0 | 18.98 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 7.99 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Other | | 0.006765 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 16831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16831 -234.19991 -234.19991 -44.709461 26.470463 -8.936976 -151.66187 -234.19991 0 16889 -234.20161 -234.20161 -1.7475184 4.2408069 -2.6112151 -6.872147 -234.20161 0 Loop time of 0.0994599 on 1 procs for 58 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 = -234.19990907 -234.201606711 -234.201606711 Force two-norm initial, final = 0.347818 0.022076 Force max component initial, final = 0.333318 0.0151068 Final line search alpha, max atom move = 2.46374e-05 3.72192e-07 Iterations, force evaluations = 58 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060991 | 0.060991 | 0.060991 | 0.0 | 61.32 Neigh | 0.028423 | 0.028423 | 0.028423 | 0.0 | 28.58 Comm | 0.0037544 | 0.0037544 | 0.0037544 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.08 Other | | 0.006213 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 70 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 : 16889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16889 -234.2267 -234.2267 -49.338251 10.089589 -16.535339 -141.569 -234.2267 0 16900 -234.2274 -234.2274 10.534068 -0.37475321 11.130749 20.846209 -234.2274 0 16901 -234.2274 -234.2274 10.534068 -0.37475321 11.130749 20.846209 -234.2274 0 Loop time of 0.0309169 on 1 procs for 12 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226703425 -234.22739881 -234.22739881 Force two-norm initial, final = 0.319721 0.0563115 Force max component initial, final = 0.311095 0.0458198 Final line search alpha, max atom move = 3.50325e-06 1.60518e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021955 | 0.021955 | 0.021955 | 0.0 | 71.01 Neigh | 0.0057249 | 0.0057249 | 0.0057249 | 0.0 | 18.52 Comm | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 3.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002111 | | | 6.83 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 16901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16901 -234.24334 -234.24334 -27.290362 -7.2185506 1.8438162 -76.496352 -234.24334 0 16932 -234.24457 -234.24457 11.563976 5.2600374 7.2347495 22.19714 -234.24457 0 Loop time of 0.0606322 on 1 procs for 31 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243344304 -234.244574731 -234.244574731 Force two-norm initial, final = 0.178294 0.0550067 Force max component initial, final = 0.168074 0.0487763 Final line search alpha, max atom move = 3.4419e-06 1.67883e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039898 | 0.039898 | 0.039898 | 0.0 | 65.80 Neigh | 0.014193 | 0.014193 | 0.014193 | 0.0 | 23.41 Comm | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.004263 | | | 7.03 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16932 -234.25 -234.25 -11.247207 -9.7979867 5.4388154 -29.382451 -234.25 0 16979 -234.25093 -234.25093 7.5816257 3.675296 7.3073815 11.7622 -234.25093 0 Loop time of 0.0630701 on 1 procs for 47 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250001404 -234.25092876 -234.25092876 Force two-norm initial, final = 0.0762897 0.0376761 Force max component initial, final = 0.0645505 0.0258414 Final line search alpha, max atom move = 4.97313e-06 1.28513e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042815 | 0.042815 | 0.042815 | 0.0 | 67.89 Neigh | 0.013755 | 0.013755 | 0.013755 | 0.0 | 21.81 Comm | 0.0022714 | 0.0022714 | 0.0022714 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.09 Other | | 0.004172 | | | 6.61 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 16979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16979 -234.24459 -234.24459 3.2759881 -18.179177 14.847749 13.159392 -234.24459 0 16983 -234.2446 -234.2446 7.0985717 0.066865822 3.7180027 17.510847 -234.2446 0 Loop time of 0.017971 on 1 procs for 4 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24459449 -234.244603911 -234.244603911 Force two-norm initial, final = 0.0617561 0.0430872 Force max component initial, final = 0.0399356 0.0384672 Final line search alpha, max atom move = 3.30626e-06 1.27183e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014681 | 0.014681 | 0.014681 | 0.0 | 81.69 Neigh | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 7.14 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001421 | | | 7.91 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 16983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16983 -234.22682 -234.22682 21.282037 -29.098867 20.115697 72.829282 -234.22682 0 16993 -234.22712 -234.22712 30.021925 45.717982 16.731786 27.616008 -234.22712 0 Loop time of 0.029671 on 1 procs for 10 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226824425 -234.227122729 -234.227122729 Force two-norm initial, final = 0.181103 0.124662 Force max component initial, final = 0.159988 0.100459 Final line search alpha, max atom move = 7.59457e-07 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02175 | 0.02175 | 0.02175 | 0.0 | 73.30 Neigh | 0.0047731 | 0.0047731 | 0.0047731 | 0.0 | 16.09 Comm | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002137 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 16993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16993 -234.20024 -234.20024 58.859832 8.4540677 39.729994 128.39544 -234.20024 0 17000 -234.20067 -234.20067 -53.220037 22.819523 -147.76781 -34.711824 -234.20067 0 17009 -234.2009 -234.2009 12.740405 33.163645 -12.218687 17.276257 -234.2009 0 Loop time of 0.0399132 on 1 procs for 16 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 = -234.200242594 -234.200902308 -234.200902308 Force two-norm initial, final = 0.299813 0.0884433 Force max component initial, final = 0.282051 0.0728782 Final line search alpha, max atom move = 1.10342e-06 8.04154e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026793 | 0.026793 | 0.026793 | 0.0 | 67.13 Neigh | 0.0089436 | 0.0089436 | 0.0089436 | 0.0 | 22.41 Comm | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 3.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.002709 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 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 : 17009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17009 -234.16775 -234.16775 53.195583 -9.7007855 15.185308 154.10223 -234.16775 0 17037 -234.16936 -234.16936 9.1778055 7.209476 12.854233 7.4697076 -234.16936 0 Loop time of 0.0535131 on 1 procs for 28 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.167748328 -234.169356537 -234.169356537 Force two-norm initial, final = 0.351655 0.0392675 Force max component initial, final = 0.338561 0.0282459 Final line search alpha, max atom move = 5.40212e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0373 | 0.0373 | 0.0373 | 0.0 | 69.70 Neigh | 0.010522 | 0.010522 | 0.010522 | 0.0 | 19.66 Comm | 0.001914 | 0.001914 | 0.001914 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.09 Other | | 0.003731 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17037 -234.15261 -234.15261 58.653396 28.452884 14.309415 133.19789 -234.15261 0 17057 -234.15324 -234.15324 1.6994322 1.3752385 3.0944988 0.62855916 -234.15324 0 Loop time of 0.0399749 on 1 procs for 20 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.152607805 -234.153237908 -234.153237908 Force two-norm initial, final = 0.305592 0.0159114 Force max component initial, final = 0.292674 0.00680115 Final line search alpha, max atom move = 3.05176e-05 2.07555e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0276 | 0.0276 | 0.0276 | 0.0 | 69.04 Neigh | 0.0082564 | 0.0082564 | 0.0082564 | 0.0 | 20.65 Comm | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002718 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 17057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17057 -234.11614 -234.11614 54.004922 -35.711038 27.614973 170.11083 -234.11614 0 17098 -234.11838 -234.11838 -1.0794747 -5.1488869 -5.6342941 7.5447569 -234.11838 0 Loop time of 0.0698202 on 1 procs for 41 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.116144265 -234.118384387 -234.118384387 Force two-norm initial, final = 0.397697 0.0263796 Force max component initial, final = 0.373837 0.0165776 Final line search alpha, max atom move = 9.76849e-06 1.61938e-07 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046611 | 0.046611 | 0.046611 | 0.0 | 66.76 Neigh | 0.016058 | 0.016058 | 0.016058 | 0.0 | 23.00 Comm | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.08 Other | | 0.004574 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 40 Dangerous builds = 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 : 17098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17098 -234.08443 -234.08443 55.882644 -31.117526 18.764731 180.00073 -234.08443 0 17100 -234.08453 -234.08453 -15.241803 -12.052887 -5.766592 -27.905929 -234.08453 0 17140 -234.08621 -234.08621 1.6627837 -1.3632688 5.5287067 0.82291302 -234.08621 0 Loop time of 0.072443 on 1 procs for 42 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.084432651 -234.086208403 -234.086208403 Force two-norm initial, final = 0.412518 0.0161194 Force max component initial, final = 0.395641 0.0121548 Final line search alpha, max atom move = 2.51075e-05 3.05176e-07 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051143 | 0.051143 | 0.051143 | 0.0 | 70.60 Neigh | 0.013051 | 0.013051 | 0.013051 | 0.0 | 18.02 Comm | 0.0024507 | 0.0024507 | 0.0024507 | 0.0 | 3.38 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.005725 | | | 7.90 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 34 Dangerous builds = 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 : 17140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17140 -234.05769 -234.05769 57.272078 -19.294285 28.083766 163.02675 -234.05769 0 17168 -234.05914 -234.05914 13.718132 13.690841 11.579414 15.884141 -234.05914 0 Loop time of 0.104885 on 1 procs for 28 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.057693993 -234.059139229 -234.059139229 Force two-norm initial, final = 0.375388 0.0558876 Force max component initial, final = 0.358396 0.0349133 Final line search alpha, max atom move = 2.18524e-06 7.62939e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052533 | 0.052533 | 0.052533 | 0.0 | 50.09 Neigh | 0.034989 | 0.034989 | 0.034989 | 0.0 | 33.36 Comm | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Other | | 0.01546 | | | 14.74 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 17168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17168 -234.03741 -234.03741 60.784917 -2.0898076 30.356888 154.08767 -234.03741 0 17200 -234.03883 -234.03883 -15.230502 52.282472 -79.99783 -17.976149 -234.03883 0 17205 -234.03889 -234.03889 7.0701939 3.3888912 11.838521 5.9831695 -234.03889 0 Loop time of 0.087605 on 1 procs for 37 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.037407277 -234.03888918 -234.03888918 Force two-norm initial, final = 0.352948 0.0330191 Force max component initial, final = 0.338798 0.0260354 Final line search alpha, max atom move = 8.70701e-06 2.26691e-07 Iterations, force evaluations = 37 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054368 | 0.054368 | 0.054368 | 0.0 | 62.06 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 32.19 Comm | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 2.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.05 Other | | 0.00312 | | | 3.56 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17205 -234.02417 -234.02417 40.413591 -13.232192 25.444014 109.02895 -234.02417 0 17247 -234.02476 -234.02476 8.6830063 11.691956 5.8642727 8.49279 -234.02476 0 Loop time of 0.0620971 on 1 procs for 42 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.024171437 -234.024762033 -234.024762033 Force two-norm initial, final = 0.25218 0.0362449 Force max component initial, final = 0.239769 0.0257185 Final line search alpha, max atom move = 8.78254e-06 2.25873e-07 Iterations, force evaluations = 42 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042315 | 0.042315 | 0.042315 | 0.0 | 68.14 Neigh | 0.013639 | 0.013639 | 0.013639 | 0.0 | 21.96 Comm | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.10 Other | | 0.003927 | | | 6.32 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 17247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17247 -234.01574 -234.01574 28.839639 -4.4632254 14.444867 76.537274 -234.01574 0 17300 -234.01655 -234.01655 6.0838174 7.8021895 -0.35408486 10.803347 -234.01655 0 17313 -234.0166 -234.0166 6.1669389 8.092083 3.7729349 6.6357987 -234.0166 0 Loop time of 0.111525 on 1 procs for 66 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.015735813 -234.016600597 -234.016600597 Force two-norm initial, final = 0.173983 0.0268498 Force max component initial, final = 0.168333 0.0178 Final line search alpha, max atom move = 1.71447e-05 3.05176e-07 Iterations, force evaluations = 66 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073702 | 0.073702 | 0.073702 | 0.0 | 66.09 Neigh | 0.02643 | 0.02643 | 0.02643 | 0.0 | 23.70 Comm | 0.0040724 | 0.0040724 | 0.0040724 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.07 Other | | 0.007222 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 17313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17313 -234.01236 -234.01236 15.680021 -2.9281352 8.0941485 41.874049 -234.01236 0 17314 -234.01236 -234.01236 15.680021 -2.9281352 8.0941485 41.874049 -234.01236 0 Loop time of 0.0181649 on 1 procs for 1 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.012360499 -234.012360499 -234.012360499 Force two-norm initial, final = 0.0967182 0.0967182 Force max component initial, final = 0.0921033 0.0921033 Final line search alpha, max atom move = 8.28352e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015494 | 0.015494 | 0.015494 | 0.0 | 85.30 Neigh | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 3.54 Comm | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001521 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 17314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17314 -234.01198 -234.01198 19.499596 -3.2482926 9.0986329 52.648449 -234.01198 0 17317 -234.01198 -234.01198 18.686985 -3.858486 8.3988139 51.520628 -234.01198 0 Loop time of 0.0225048 on 1 procs for 3 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.011977624 -234.01197783 -234.01197783 Force two-norm initial, final = 0.120459 0.117914 Force max component initial, final = 0.115802 0.113321 Final line search alpha, max atom move = 6.73253e-07 7.62939e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017007 | 0.017007 | 0.017007 | 0.0 | 75.57 Neigh | 0.0030458 | 0.0030458 | 0.0030458 | 0.0 | 13.53 Comm | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001725 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 17317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17317 -234.01533 -234.01533 17.269139 7.4887527 6.2025675 38.116097 -234.01533 0 17318 -234.01533 -234.01533 17.269139 7.4887527 6.2025675 38.116097 -234.01533 0 Loop time of 0.0134351 on 1 procs for 1 steps with 116 atoms 119.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.015332173 -234.015332173 -234.015332173 Force two-norm initial, final = 0.0884322 0.0884322 Force max component initial, final = 0.0838378 0.0838378 Final line search alpha, max atom move = 9.10019e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01147 | 0.01147 | 0.01147 | 0.0 | 85.38 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 4.80 Comm | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.14 Other | | 0.0009406 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 17318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17318 -234.02268 -234.02268 8.2395335 26.753023 0.37231019 -2.4067329 -234.02268 0 17322 -234.02269 -234.02269 2.2254804 1.7399959 1.2071229 3.7293224 -234.02269 0 Loop time of 0.0143089 on 1 procs for 4 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.022684074 -234.022689377 -234.022689377 Force two-norm initial, final = 0.0597206 0.0127452 Force max component initial, final = 0.0588443 0.00820317 Final line search alpha, max atom move = 6.10352e-05 5.00682e-07 Iterations, force evaluations = 4 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011594 | 0.011594 | 0.011594 | 0.0 | 81.03 Neigh | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 9.30 Comm | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.0009634 | | | 6.73 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 17322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17322 -234.03443 -234.03443 -18.183739 22.978042 -9.168828 -68.360432 -234.03443 0 17338 -234.03471 -234.03471 0.41465692 -6.1849235 4.0297505 3.3991437 -234.03471 0 Loop time of 0.0386472 on 1 procs for 16 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.034426777 -234.034712642 -234.034712642 Force two-norm initial, final = 0.164413 0.0241678 Force max component initial, final = 0.150363 0.0136014 Final line search alpha, max atom move = 1.52588e-05 2.0754e-07 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027165 | 0.027165 | 0.027165 | 0.0 | 70.29 Neigh | 0.0073526 | 0.0073526 | 0.0073526 | 0.0 | 19.02 Comm | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002789 | | | 7.22 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 17338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17338 -234.05168 -234.05168 -34.033371 12.263834 -11.285901 -103.07805 -234.05168 0 17365 -234.05233 -234.05233 10.341379 13.791331 7.2282695 10.004538 -234.05233 0 Loop time of 0.0449622 on 1 procs for 27 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.051681853 -234.052334186 -234.052334186 Force two-norm initial, final = 0.23436 0.0434366 Force max component initial, final = 0.22671 0.0303263 Final line search alpha, max atom move = 5.03154e-06 1.52588e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029973 | 0.029973 | 0.029973 | 0.0 | 66.66 Neigh | 0.010608 | 0.010608 | 0.010608 | 0.0 | 23.59 Comm | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.06 Other | | 0.002738 | | | 6.09 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 17365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17365 -234.07489 -234.07489 -36.419478 28.978592 -12.338651 -125.89837 -234.07489 0 17377 -234.07564 -234.07564 10.555296 -2.7870507 10.594194 23.858746 -234.07564 0 Loop time of 0.0310791 on 1 procs for 12 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.074891079 -234.075639675 -234.075639675 Force two-norm initial, final = 0.291646 0.0633439 Force max component initial, final = 0.276861 0.0524785 Final line search alpha, max atom move = 2.90763e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021011 | 0.021011 | 0.021011 | 0.0 | 67.61 Neigh | 0.0069668 | 0.0069668 | 0.0069668 | 0.0 | 22.42 Comm | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.001963 | | | 6.32 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 17377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17377 -234.10272 -234.10272 -42.96435 12.358099 -11.58207 -129.66908 -234.10272 0 17400 -234.10504 -234.10504 25.166582 49.117451 29.551851 -3.1695542 -234.10504 0 17419 -234.10535 -234.10535 4.0855905 7.7139937 5.1737931 -0.63101523 -234.10535 0 Loop time of 0.080934 on 1 procs for 42 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.102720476 -234.105352967 -234.105352967 Force two-norm initial, final = 0.299353 0.0275779 Force max component initial, final = 0.285111 0.0169568 Final line search alpha, max atom move = 8.9986e-06 1.52588e-07 Iterations, force evaluations = 42 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053815 | 0.053815 | 0.053815 | 0.0 | 66.49 Neigh | 0.019968 | 0.019968 | 0.019968 | 0.0 | 24.67 Comm | 0.0027325 | 0.0027325 | 0.0027325 | 0.0 | 3.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.07 Other | | 0.004342 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 52 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 : 17419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17419 -234.13653 -234.13653 -49.86752 30.579263 -17.995877 -162.18594 -234.13653 0 17464 -234.13865 -234.13865 3.3180957 -3.1197522 6.3932551 6.6807842 -234.13865 0 Loop time of 0.0740161 on 1 procs for 45 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.136525959 -234.138651861 -234.138651861 Force two-norm initial, final = 0.375255 0.0281208 Force max component initial, final = 0.356545 0.0146901 Final line search alpha, max atom move = 9.13613e-06 1.34211e-07 Iterations, force evaluations = 45 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05218 | 0.05218 | 0.05218 | 0.0 | 70.50 Neigh | 0.01475 | 0.01475 | 0.01475 | 0.0 | 19.93 Comm | 0.0023923 | 0.0023923 | 0.0023923 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.08 Other | | 0.004636 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17464 -234.17072 -234.17072 -46.004816 26.588609 -15.788242 -148.81481 -234.17072 0 17493 -234.17258 -234.17258 6.7835841 6.5168398 2.7528641 11.081048 -234.17258 0 Loop time of 0.053056 on 1 procs for 29 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.170720415 -234.172579217 -234.172579217 Force two-norm initial, final = 0.345377 0.0351572 Force max component initial, final = 0.327094 0.0243611 Final line search alpha, max atom move = 6.26358e-06 1.52588e-07 Iterations, force evaluations = 29 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035022 | 0.035022 | 0.035022 | 0.0 | 66.01 Neigh | 0.011935 | 0.011935 | 0.011935 | 0.0 | 22.50 Comm | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 5.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003339 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 29 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 : 17493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17493 -234.20234 -234.20234 -36.947698 35.022945 -17.193465 -128.67257 -234.20234 0 17500 -234.20293 -234.20293 -22.213618 6.7526687 -98.728551 25.335029 -234.20293 0 17508 -234.2033 -234.2033 15.525799 30.470919 9.3976909 6.7087863 -234.2033 0 Loop time of 0.068476 on 1 procs for 15 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202344945 -234.203296172 -234.203296172 Force two-norm initial, final = 0.302954 0.0768964 Force max component initial, final = 0.282774 0.0669427 Final line search alpha, max atom move = 1.47415e-06 9.86834e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058722 | 0.058722 | 0.058722 | 0.0 | 85.76 Neigh | 0.0066559 | 0.0066559 | 0.0066559 | 0.0 | 9.72 Comm | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 1.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Other | | 0.001962 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 17508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17508 -234.22703 -234.22703 -20.748586 49.872279 -6.921434 -105.1966 -234.22703 0 17528 -234.22828 -234.22828 15.50483 -8.8134526 31.138752 24.189192 -234.22828 0 Loop time of 0.0868111 on 1 procs for 20 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.227030259 -234.228283261 -234.228283261 Force two-norm initial, final = 0.262001 0.0951359 Force max component initial, final = 0.23115 0.0684229 Final line search alpha, max atom move = 8.51776e-07 5.8281e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052833 | 0.052833 | 0.052833 | 0.0 | 60.86 Neigh | 0.030171 | 0.030171 | 0.030171 | 0.0 | 34.75 Comm | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.04 Other | | 0.002416 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 23 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 : 17528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17528 -234.24319 -234.24319 -9.504411 0.57598182 20.404013 -49.493228 -234.24319 0 17544 -234.24422 -234.24422 4.6825385 13.684642 2.4032926 -2.0403192 -234.24422 0 Loop time of 0.0487809 on 1 procs for 16 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243189863 -234.244220958 -234.244220958 Force two-norm initial, final = 0.133483 0.0438039 Force max component initial, final = 0.108741 0.0300653 Final line search alpha, max atom move = 5.07522e-06 1.52588e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026156 | 0.026156 | 0.026156 | 0.0 | 53.62 Neigh | 0.0069325 | 0.0069325 | 0.0069325 | 0.0 | 14.21 Comm | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.06 Other | | 0.01442 | | | 29.57 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17544 -234.2485 -234.2485 -4.7751618 15.993921 -0.94408635 -29.37532 -234.2485 0 17552 -234.24877 -234.24877 6.057438 7.686025 9.286923 1.1993659 -234.24877 0 Loop time of 0.0233262 on 1 procs for 8 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248497665 -234.248766769 -234.248766769 Force two-norm initial, final = 0.0824067 0.0351974 Force max component initial, final = 0.0645373 0.0204033 Final line search alpha, max atom move = 1.00044e-05 2.04124e-07 Iterations, force evaluations = 8 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016874 | 0.016874 | 0.016874 | 0.0 | 72.34 Neigh | 0.0041769 | 0.0041769 | 0.0041769 | 0.0 | 17.91 Comm | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.05 Other | | 0.001464 | | | 6.27 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 17552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17552 -234.24126 -234.24126 14.45588 3.5034882 14.166254 25.697897 -234.24126 0 17597 -234.24221 -234.24221 6.0268474 -3.9210082 19.973255 2.028295 -234.24221 0 Loop time of 0.078979 on 1 procs for 45 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241259111 -234.242211065 -234.242211065 Force two-norm initial, final = 0.0719504 0.0482367 Force max component initial, final = 0.0564563 0.0438826 Final line search alpha, max atom move = 4.47619e-06 1.96427e-07 Iterations, force evaluations = 45 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056459 | 0.056459 | 0.056459 | 0.0 | 71.49 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 16.69 Comm | 0.0026116 | 0.0026116 | 0.0026116 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.09 Other | | 0.006655 | | | 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 17597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17597 -234.22314 -234.22314 30.477358 -17.40162 32.022272 76.811421 -234.22314 0 17600 -234.22317 -234.22317 25.156634 25.4687 25.745743 24.255458 -234.22317 0 17612 -234.22369 -234.22369 10.031881 13.617 13.970736 2.5079073 -234.22369 0 Loop time of 0.0305309 on 1 procs for 15 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.223136805 -234.22369458 -234.22369458 Force two-norm initial, final = 0.194976 0.0445268 Force max component initial, final = 0.168751 0.0306927 Final line search alpha, max atom move = 4.97147e-06 1.52588e-07 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021725 | 0.021725 | 0.021725 | 0.0 | 71.16 Neigh | 0.005429 | 0.005429 | 0.005429 | 0.0 | 17.78 Comm | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 4.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.001947 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 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 : 17612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17612 -234.19534 -234.19534 46.053186 -11.500498 30.850166 118.80989 -234.19534 0 17623 -234.19607 -234.19607 7.2966483 11.996383 10.798112 -0.9045495 -234.19607 0 Loop time of 0.0280471 on 1 procs for 11 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.195338697 -234.196066059 -234.196066059 Force two-norm initial, final = 0.278879 0.0456669 Force max component initial, final = 0.261034 0.0263652 Final line search alpha, max atom move = 4.21357e-06 1.11092e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019613 | 0.019613 | 0.019613 | 0.0 | 69.93 Neigh | 0.0047607 | 0.0047607 | 0.0047607 | 0.0 | 16.97 Comm | 0.001807 | 0.001807 | 0.001807 | 0.0 | 6.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.00184 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 14 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 : 17623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17623 -234.16145 -234.16145 50.912743 -23.56586 30.540007 145.76408 -234.16145 0 17659 -234.16296 -234.16296 11.550808 10.598917 1.3283362 22.725171 -234.16296 0 Loop time of 0.057421 on 1 procs for 36 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.161449546 -234.162955542 -234.162955542 Force two-norm initial, final = 0.338322 0.0561754 Force max component initial, final = 0.320289 0.0499261 Final line search alpha, max atom move = 2.48069e-06 1.23851e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036946 | 0.036946 | 0.036946 | 0.0 | 64.34 Neigh | 0.014941 | 0.014941 | 0.014941 | 0.0 | 26.02 Comm | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.003401 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 17659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17659 -234.12549 -234.12549 61.918938 -27.363502 22.949575 190.17074 -234.12549 0 17700 -234.12716 -234.12716 -4.1653768 -4.8899795 -3.7096097 -3.8965413 -234.12716 0 17709 -234.12718 -234.12718 1.1343656 -0.97529655 -3.0582957 7.4366892 -234.12718 0 Loop time of 0.078094 on 1 procs for 50 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125487412 -234.127183793 -234.127183793 Force two-norm initial, final = 0.434787 0.0188995 Force max component initial, final = 0.417912 0.0163388 Final line search alpha, max atom move = 1.8678e-05 3.05176e-07 Iterations, force evaluations = 50 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052326 | 0.052326 | 0.052326 | 0.0 | 67.00 Neigh | 0.018039 | 0.018039 | 0.018039 | 0.0 | 23.10 Comm | 0.002799 | 0.002799 | 0.002799 | 0.0 | 3.58 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.10 Other | | 0.004839 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 17709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17709 -234.09084 -234.09084 57.254652 -31.288751 19.551132 183.50157 -234.09084 0 17765 -234.09261 -234.09261 9.0629621 7.1761134 13.341129 6.6716434 -234.09261 0 Loop time of 0.083322 on 1 procs for 56 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.09083624 -234.09261307 -234.09261307 Force two-norm initial, final = 0.421409 0.0372491 Force max component initial, final = 0.403328 0.0293291 Final line search alpha, max atom move = 6.92033e-06 2.02967e-07 Iterations, force evaluations = 56 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054419 | 0.054419 | 0.054419 | 0.0 | 65.31 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 24.54 Comm | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.08 Other | | 0.005334 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 54 Dangerous builds = 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 : 17765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17765 -234.06063 -234.06063 66.91672 -13.293179 35.617972 178.42537 -234.06063 0 17794 -234.06224 -234.06224 3.6616201 3.0599333 -0.873891 8.7988179 -234.06224 0 Loop time of 0.048197 on 1 procs for 29 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060631247 -234.062244291 -234.062244291 Force two-norm initial, final = 0.410735 0.0254681 Force max component initial, final = 0.392234 0.0193395 Final line search alpha, max atom move = 1.57799e-05 3.05176e-07 Iterations, force evaluations = 29 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031146 | 0.031146 | 0.031146 | 0.0 | 64.62 Neigh | 0.01218 | 0.01218 | 0.01218 | 0.0 | 25.27 Comm | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.003005 | | | 6.23 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17794 -234.03659 -234.03659 56.065128 -13.092107 19.173878 162.11361 -234.03659 0 17800 -234.03734 -234.03734 -200.66213 -224.34184 -327.15663 -50.487916 -234.03734 0 17845 -234.03845 -234.03845 12.916575 15.417861 12.017001 11.314863 -234.03845 0 Loop time of 0.077759 on 1 procs for 51 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.036586719 -234.038447669 -234.038447669 Force two-norm initial, final = 0.369164 0.0507952 Force max component initial, final = 0.356447 0.0339101 Final line search alpha, max atom move = 2.98648e-06 1.01272e-07 Iterations, force evaluations = 51 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049047 | 0.049047 | 0.049047 | 0.0 | 63.08 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 26.83 Comm | 0.0029216 | 0.0029216 | 0.0029216 | 0.0 | 3.76 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.09 Other | | 0.004837 | | | 6.22 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 17845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17845 -234.02015 -234.02015 52.466987 -1.3803852 27.856564 130.92478 -234.02015 0 17889 -234.02098 -234.02098 1.5457614 -0.299653 -2.1340733 7.0710104 -234.02098 0 Loop time of 0.0923331 on 1 procs for 44 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.020151004 -234.020975775 -234.020975775 Force two-norm initial, final = 0.298791 0.0183066 Force max component initial, final = 0.287918 0.0155485 Final line search alpha, max atom move = 2.19219e-05 3.40854e-07 Iterations, force evaluations = 44 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069642 | 0.069642 | 0.069642 | 0.0 | 75.42 Neigh | 0.015598 | 0.015598 | 0.015598 | 0.0 | 16.89 Comm | 0.0025294 | 0.0025294 | 0.0025294 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.07 Other | | 0.004503 | | | 4.88 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 38 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 : 17889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17889 -234.00886 -234.00886 27.080045 -18.548422 8.9761259 90.812431 -234.00886 0 17900 -234.00914 -234.00914 -8.1160014 -17.942499 -7.1200777 0.71457308 -234.00914 0 17944 -234.00962 -234.00962 2.8148949 1.4066026 2.7423522 4.2957298 -234.00962 0 Loop time of 0.1679 on 1 procs for 55 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.008859654 -234.009618053 -234.009618053 Force two-norm initial, final = 0.208795 0.0146359 Force max component initial, final = 0.199738 0.00944734 Final line search alpha, max atom move = 3.02447e-05 2.85732e-07 Iterations, force evaluations = 55 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09201 | 0.09201 | 0.09201 | 0.0 | 54.80 Neigh | 0.048347 | 0.048347 | 0.048347 | 0.0 | 28.80 Comm | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 1.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Other | | 0.02465 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3598 ave 3598 max 3598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17944 -234.00287 -234.00287 15.975018 -14.212662 9.2893308 52.848384 -234.00287 0 17947 -234.00287 -234.00287 -0.78311879 -21.815705 -4.345893 23.812241 -234.00287 0 Loop time of 0.045979 on 1 procs for 3 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.002868121 -234.00286968 -234.00286968 Force two-norm initial, final = 0.123841 0.074584 Force max component initial, final = 0.116248 0.0523778 Final line search alpha, max atom move = 1.45661e-06 7.62939e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036764 | 0.036764 | 0.036764 | 0.0 | 79.96 Neigh | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 4.56 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.006383 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 17947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17947 -234.00042 -234.00042 5.2821339 -28.359901 -1.6892141 45.895516 -234.00042 0 17968 -234.00062 -234.00062 1.5594122 0.58332225 0.60033535 3.494579 -234.00062 0 Loop time of 0.088089 on 1 procs for 21 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00042336 -234.000624509 -234.000624509 Force two-norm initial, final = 0.122096 0.0128507 Force max component initial, final = 0.100958 0.00768648 Final line search alpha, max atom move = 6.10352e-05 4.69145e-07 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079126 | 0.079126 | 0.079126 | 0.0 | 89.83 Neigh | 0.004488 | 0.004488 | 0.004488 | 0.0 | 5.09 Comm | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.05 Other | | 0.003102 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 17968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17968 -234.00222 -234.00222 2.6704985 6.7985156 -0.22267228 1.4356522 -234.00222 0 17969 -234.00222 -234.00222 2.6704985 6.7985156 -0.22267228 1.4356522 -234.00222 0 Loop time of 0.010649 on 1 procs for 1 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.002224849 -234.002224849 -234.002224849 Force two-norm initial, final = 0.0175879 0.0175879 Force max component initial, final = 0.0149553 0.0149553 Final line search alpha, max atom move = 2.04059e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009572 | 0.009572 | 0.009572 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.09 Other | | 0.0008059 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 17969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17969 -234.00785 -234.00785 -1.8824119 24.139411 -4.661423 -25.125223 -234.00785 0 17972 -234.00786 -234.00786 2.1639809 3.430563 -1.1393562 4.2007359 -234.00786 0 Loop time of 0.0486989 on 1 procs for 3 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.007850018 -234.007857746 -234.007857746 Force two-norm initial, final = 0.0781728 0.0165876 Force max component initial, final = 0.0552701 0.00924141 Final line search alpha, max atom move = 3.05176e-05 2.82026e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045201 | 0.045201 | 0.045201 | 0.0 | 92.82 Neigh | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 3.50 Comm | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.05 Other | | 0.001263 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 17972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17972 -234.01778 -234.01778 -12.124966 25.753158 -9.8645289 -52.263526 -234.01778 0 17983 -234.018 -234.018 12.779389 8.0432859 13.918764 16.376118 -234.018 0 Loop time of 0.049459 on 1 procs for 11 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.017784696 -234.018000297 -234.018000297 Force two-norm initial, final = 0.134865 0.0518827 Force max component initial, final = 0.114967 0.0360262 Final line search alpha, max atom move = 3.56727e-06 1.28515e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029984 | 0.029984 | 0.029984 | 0.0 | 60.62 Neigh | 0.016922 | 0.016922 | 0.016922 | 0.0 | 34.21 Comm | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Other | | 0.001688 | | | 3.41 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 17983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17983 -234.03279 -234.03279 -14.90235 28.995804 0.5696245 -74.272478 -234.03279 0 18000 -234.03336 -234.03336 18.456652 12.435534 32.866611 10.06781 -234.03336 0 18012 -234.03341 -234.03341 -2.0996974 -2.4763759 -3.8032502 -0.019466126 -234.03341 0 Loop time of 0.119455 on 1 procs for 29 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.03278984 -234.033405723 -234.033405723 Force two-norm initial, final = 0.182619 0.0128635 Force max component initial, final = 0.163369 0.00836493 Final line search alpha, max atom move = 6.10352e-05 5.10555e-07 Iterations, force evaluations = 29 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060627 | 0.060627 | 0.060627 | 0.0 | 50.75 Neigh | 0.052637 | 0.052637 | 0.052637 | 0.0 | 44.06 Comm | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 1.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Other | | 0.003854 | | | 3.23 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 40 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 : 18012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18012 -234.05367 -234.05367 -43.74174 14.21348 -21.364339 -124.07436 -234.05367 0 18026 -234.05443 -234.05443 7.007261 8.6686614 -0.87941914 13.232541 -234.05443 0 Loop time of 0.074708 on 1 procs for 14 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.053667162 -234.054425741 -234.054425741 Force two-norm initial, final = 0.28584 0.0411325 Force max component initial, final = 0.272895 0.0291085 Final line search alpha, max atom move = 4.50919e-06 1.31256e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044602 | 0.044602 | 0.044602 | 0.0 | 59.70 Neigh | 0.017931 | 0.017931 | 0.017931 | 0.0 | 24.00 Comm | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.06 Other | | 0.01087 | | | 14.55 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 13 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 : 18026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18026 -234.07982 -234.07982 -44.987775 22.508373 -21.501727 -135.96997 -234.07982 0 18039 -234.08122 -234.08122 4.5695348 5.5431163 0.39957966 7.7659085 -234.08122 0 Loop time of 0.0505569 on 1 procs for 13 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.079821008 -234.081224338 -234.081224338 Force two-norm initial, final = 0.316742 0.0396663 Force max component initial, final = 0.299011 0.0170806 Final line search alpha, max atom move = 4.46671e-06 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030604 | 0.030604 | 0.030604 | 0.0 | 60.53 Neigh | 0.01512 | 0.01512 | 0.01512 | 0.0 | 29.91 Comm | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003402 | | | 6.73 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18039 -234.11102 -234.11102 -51.170953 22.896396 -21.351257 -155.058 -234.11102 0 18096 -234.11424 -234.11424 3.4412228 1.8570109 1.660485 6.8061726 -234.11424 0 Loop time of 0.107318 on 1 procs for 57 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 = -234.111020423 -234.114244685 -234.114244685 Force two-norm initial, final = 0.357924 0.0204997 Force max component initial, final = 0.340929 0.0149673 Final line search alpha, max atom move = 1.9938e-05 2.98418e-07 Iterations, force evaluations = 57 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069341 | 0.069341 | 0.069341 | 0.0 | 64.61 Neigh | 0.026315 | 0.026315 | 0.026315 | 0.0 | 24.52 Comm | 0.0039339 | 0.0039339 | 0.0039339 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.08 Other | | 0.007643 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 18096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18096 -234.14721 -234.14721 -50.084139 28.506358 -19.6721 -159.08668 -234.14721 0 18100 -234.14738 -234.14738 -153.45391 -208.71605 -119.82995 -131.81574 -234.14738 0 18154 -234.1493 -234.1493 4.8078246 1.8034326 9.4706938 3.1493473 -234.1493 0 Loop time of 0.0988522 on 1 procs for 58 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.147208147 -234.149302326 -234.149302326 Force two-norm initial, final = 0.368039 0.0234997 Force max component initial, final = 0.349719 0.0208165 Final line search alpha, max atom move = 1.76772e-05 3.67977e-07 Iterations, force evaluations = 58 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062503 | 0.062503 | 0.062503 | 0.0 | 63.23 Neigh | 0.025902 | 0.025902 | 0.025902 | 0.0 | 26.20 Comm | 0.0036972 | 0.0036972 | 0.0036972 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.08 Other | | 0.006651 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 18154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18154 -234.18185 -234.18185 -43.998456 31.584854 -10.19098 -153.38924 -234.18185 0 18196 -234.18354 -234.18354 15.30226 5.9587839 18.324156 21.62384 -234.18354 0 Loop time of 0.0840731 on 1 procs for 42 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 = -234.181845457 -234.183535149 -234.183535149 Force two-norm initial, final = 0.353376 0.0656496 Force max component initial, final = 0.337134 0.0475377 Final line search alpha, max atom move = 4.58676e-06 2.18044e-07 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056914 | 0.056914 | 0.056914 | 0.0 | 67.70 Neigh | 0.017961 | 0.017961 | 0.017961 | 0.0 | 21.36 Comm | 0.0029685 | 0.0029685 | 0.0029685 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.08 Other | | 0.00616 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 18196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18196 -234.21259 -234.21259 -29.152119 29.372495 0.89591081 -117.72476 -234.21259 0 18200 -234.21268 -234.21268 -110.1613 -131.86442 -57.495277 -141.1242 -234.21268 0 18207 -234.21316 -234.21316 20.745088 10.168709 20.370666 31.695889 -234.21316 0 Loop time of 0.034451 on 1 procs for 11 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212591831 -234.213155733 -234.213155733 Force two-norm initial, final = 0.272653 0.0880381 Force max component initial, final = 0.258701 0.0696685 Final line search alpha, max atom move = 1.296e-06 9.02904e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024602 | 0.024602 | 0.024602 | 0.0 | 71.41 Neigh | 0.0059419 | 0.0059419 | 0.0059419 | 0.0 | 17.25 Comm | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 3.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002681 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 18207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18207 -234.23438 -234.23438 -15.633381 21.110963 6.8031903 -74.814298 -234.23438 0 18229 -234.23542 -234.23542 12.658551 3.1136723 15.851707 19.010273 -234.23542 0 Loop time of 0.046627 on 1 procs for 22 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234381661 -234.235418122 -234.235418122 Force two-norm initial, final = 0.183014 0.0583551 Force max component initial, final = 0.164384 0.0417761 Final line search alpha, max atom move = 2.98119e-06 1.24542e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032649 | 0.032649 | 0.032649 | 0.0 | 70.02 Neigh | 0.0087688 | 0.0087688 | 0.0087688 | 0.0 | 18.81 Comm | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.10 Other | | 0.003539 | | | 7.59 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: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 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 : 18229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18229 -234.24731 -234.24731 -11.788196 4.4554037 8.0465252 -47.866518 -234.24731 0 18244 -234.24777 -234.24777 11.216009 6.787854 17.547155 9.3130178 -234.24777 0 Loop time of 0.0417411 on 1 procs for 15 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247310084 -234.247768437 -234.247768437 Force two-norm initial, final = 0.110996 0.0507935 Force max component initial, final = 0.105165 0.0385492 Final line search alpha, max atom move = 3.68518e-06 1.42061e-07 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028628 | 0.028628 | 0.028628 | 0.0 | 68.59 Neigh | 0.0084763 | 0.0084763 | 0.0084763 | 0.0 | 20.31 Comm | 0.001554 | 0.001554 | 0.001554 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.003041 | | | 7.28 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 18244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18244 -234.2482 -234.2482 3.6475006 1.0282304 17.638851 -7.7245798 -234.2482 0 18248 -234.2482 -234.2482 15.678503 20.076701 19.781842 7.1769649 -234.2482 0 Loop time of 0.022542 on 1 procs for 4 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248195442 -234.248203403 -234.248203403 Force two-norm initial, final = 0.0487311 0.0681271 Force max component initial, final = 0.038751 0.0441074 Final line search alpha, max atom move = 1.30607e-06 5.76075e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016838 | 0.016838 | 0.016838 | 0.0 | 74.69 Neigh | 0.003072 | 0.003072 | 0.003072 | 0.0 | 13.63 Comm | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.001793 | | | 7.95 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18248 -234.23695 -234.23695 25.943836 7.5480002 28.06722 42.216287 -234.23695 0 18257 -234.2371 -234.2371 23.232408 34.69925 12.28816 22.709814 -234.2371 0 Loop time of 0.0268581 on 1 procs for 9 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23694532 -234.23710311 -234.23710311 Force two-norm initial, final = 0.113833 0.0970226 Force max component initial, final = 0.0927429 0.0762393 Final line search alpha, max atom move = 9.36662e-07 7.14105e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019066 | 0.019066 | 0.019066 | 0.0 | 70.99 Neigh | 0.0049791 | 0.0049791 | 0.0049791 | 0.0 | 18.54 Comm | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.001889 | | | 7.03 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 18257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18257 -234.21519 -234.21519 48.569997 12.810645 27.271263 105.62808 -234.21519 0 18266 -234.21544 -234.21544 17.686941 39.68055 -13.673441 27.053716 -234.21544 0 Loop time of 0.0340939 on 1 procs for 9 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.215194322 -234.21544194 -234.21544194 Force two-norm initial, final = 0.244411 0.110992 Force max component initial, final = 0.232051 0.0871984 Final line search alpha, max atom move = 8.65326e-07 7.54551e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02441 | 0.02441 | 0.02441 | 0.0 | 71.60 Neigh | 0.0059028 | 0.0059028 | 0.0059028 | 0.0 | 17.31 Comm | 0.001142 | 0.001142 | 0.001142 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.002603 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 12 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 : 18266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18266 -234.1851 -234.1851 54.23592 6.8556822 6.091588 149.76049 -234.1851 0 18285 -234.18594 -234.18594 3.1595687 5.2196629 0.36942506 3.8896182 -234.18594 0 Loop time of 0.0427401 on 1 procs for 19 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.185096323 -234.18594167 -234.18594167 Force two-norm initial, final = 0.335331 0.0193741 Force max component initial, final = 0.32903 0.0114708 Final line search alpha, max atom move = 2.66046e-05 3.05176e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029681 | 0.029681 | 0.029681 | 0.0 | 69.45 Neigh | 0.0084774 | 0.0084774 | 0.0084774 | 0.0 | 19.83 Comm | 0.001533 | 0.001533 | 0.001533 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.10 Other | | 0.003006 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 18285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18285 -234.15033 -234.15033 48.243305 -34.286514 23.200097 155.81633 -234.15033 0 18300 -234.15174 -234.15174 52.247134 72.085092 20.498397 64.157913 -234.15174 0 18321 -234.152 -234.152 1.3944329 6.0704105 -5.5136566 3.6265449 -234.152 0 Loop time of 0.067627 on 1 procs for 36 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 = -234.15033236 -234.152003233 -234.152003233 Force two-norm initial, final = 0.364546 0.0213065 Force max component initial, final = 0.34238 0.0133442 Final line search alpha, max atom move = 2.26162e-05 3.01795e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045576 | 0.045576 | 0.045576 | 0.0 | 67.39 Neigh | 0.014809 | 0.014809 | 0.014809 | 0.0 | 21.90 Comm | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004716 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 18321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18321 -234.13612 -234.13612 46.362486 25.951079 -8.3125304 121.44891 -234.13612 0 18335 -234.13654 -234.13654 -0.21846006 -3.6994502 -1.2918478 4.3359178 -234.13654 0 Loop time of 0.0376751 on 1 procs for 14 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.136124391 -234.136535696 -234.136535696 Force two-norm initial, final = 0.278297 0.0233538 Force max component initial, final = 0.266902 0.00952765 Final line search alpha, max atom move = 1.52588e-05 1.4538e-07 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026162 | 0.026162 | 0.026162 | 0.0 | 69.44 Neigh | 0.0076318 | 0.0076318 | 0.0076318 | 0.0 | 20.26 Comm | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.12 Other | | 0.002553 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 18335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18335 -234.0983 -234.0983 54.570007 -38.066236 19.025288 182.75097 -234.0983 0 18375 -234.10036 -234.10036 0.99130284 -1.4318682 -2.183391 6.5891678 -234.10036 0 Loop time of 0.0775659 on 1 procs for 40 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.098300647 -234.100359005 -234.100359005 Force two-norm initial, final = 0.420934 0.0178659 Force max component initial, final = 0.401674 0.0144793 Final line search alpha, max atom move = 2.33576e-05 3.38201e-07 Iterations, force evaluations = 40 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049039 | 0.049039 | 0.049039 | 0.0 | 63.22 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 26.26 Comm | 0.0029075 | 0.0029075 | 0.0029075 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.00519 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18375 -234.0654 -234.0654 59.844524 -25.369675 19.052668 185.85058 -234.0654 0 18400 -234.06705 -234.06705 -2.6562857 -51.401063 20.809389 22.622816 -234.06705 0 18439 -234.06737 -234.06737 17.662802 18.347259 23.457186 11.183962 -234.06737 0 Loop time of 0.109276 on 1 procs for 64 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.065404621 -234.067369615 -234.067369615 Force two-norm initial, final = 0.424267 0.0707569 Force max component initial, final = 0.408556 0.0515773 Final line search alpha, max atom move = 1.22583e-06 6.32252e-08 Iterations, force evaluations = 64 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069864 | 0.069864 | 0.069864 | 0.0 | 63.93 Neigh | 0.027648 | 0.027648 | 0.027648 | 0.0 | 25.30 Comm | 0.0042319 | 0.0042319 | 0.0042319 | 0.0 | 3.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.08 Other | | 0.007427 | | | 6.80 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 66 Dangerous builds = 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 : 18439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18439 -234.03835 -234.03835 73.905336 1.6996492 43.928134 176.08822 -234.03835 0 18465 -234.03976 -234.03976 2.6516043 3.7957578 -2.1988379 6.3578929 -234.03976 0 Loop time of 0.0580189 on 1 procs for 26 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.038350057 -234.03975802 -234.03975802 Force two-norm initial, final = 0.408277 0.0212331 Force max component initial, final = 0.387157 0.0139772 Final line search alpha, max atom move = 2.43517e-05 3.40368e-07 Iterations, force evaluations = 26 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037895 | 0.037895 | 0.037895 | 0.0 | 65.32 Neigh | 0.013792 | 0.013792 | 0.013792 | 0.0 | 23.77 Comm | 0.002094 | 0.002094 | 0.002094 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.004186 | | | 7.22 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18465 -234.0175 -234.0175 49.079682 -12.53764 15.621248 144.15544 -234.0175 0 18500 -234.01878 -234.01878 -3.3131196 -4.5029919 -5.8776482 0.44128138 -234.01878 0 18515 -234.01891 -234.01891 3.7565827 5.2394308 2.3193409 3.7109764 -234.01891 0 Loop time of 0.096076 on 1 procs for 50 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 = -234.017503945 -234.018912185 -234.018912185 Force two-norm initial, final = 0.327865 0.0178724 Force max component initial, final = 0.317016 0.0115254 Final line search alpha, max atom move = 2.64786e-05 3.05176e-07 Iterations, force evaluations = 50 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059733 | 0.059733 | 0.059733 | 0.0 | 62.17 Neigh | 0.025706 | 0.025706 | 0.025706 | 0.0 | 26.76 Comm | 0.0037742 | 0.0037742 | 0.0037742 | 0.0 | 3.93 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.07 Other | | 0.006769 | | | 7.05 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 18515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18515 -234.00354 -234.00354 35.492796 -13.593693 16.025554 104.04653 -234.00354 0 18564 -234.00423 -234.00423 4.9616486 1.7299968 2.7245716 10.430377 -234.00423 0 Loop time of 0.118176 on 1 procs for 49 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.003543379 -234.004232011 -234.004232011 Force two-norm initial, final = 0.237494 0.0272288 Force max component initial, final = 0.228849 0.0229395 Final line search alpha, max atom move = 1.1692e-05 2.68209e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088921 | 0.088921 | 0.088921 | 0.0 | 75.24 Neigh | 0.019367 | 0.019367 | 0.019367 | 0.0 | 16.39 Comm | 0.0031617 | 0.0031617 | 0.0031617 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.07 Other | | 0.006649 | | | 5.63 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 18564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18564 -233.99467 -233.99467 22.862748 -17.23168 11.970817 73.849106 -233.99467 0 18573 -233.9948 -233.9948 32.699425 44.158948 21.029326 32.910002 -233.9948 0 Loop time of 0.05848 on 1 procs for 9 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.9946712 -233.994803353 -233.994803353 Force two-norm initial, final = 0.170661 0.13032 Force max component initial, final = 0.162448 0.0971548 Final line search alpha, max atom move = 5.24114e-07 5.09201e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050605 | 0.050605 | 0.050605 | 0.0 | 86.53 Neigh | 0.0043552 | 0.0043552 | 0.0043552 | 0.0 | 7.45 Comm | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.05 Other | | 0.00245 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 10 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 : 18573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18573 -233.99007 -233.99007 41.134529 31.491871 25.893765 66.017953 -233.99007 0 18576 -233.99008 -233.99008 3.7301311 4.7254255 3.4791992 2.9857686 -233.99008 0 Loop time of 0.0555351 on 1 procs for 3 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.990073769 -233.99007517 -233.99007517 Force two-norm initial, final = 0.171384 0.0211504 Force max component initial, final = 0.145221 0.0103955 Final line search alpha, max atom move = 2.42774e-05 2.52377e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033746 | 0.033746 | 0.033746 | 0.0 | 60.76 Neigh | 0.003027 | 0.003027 | 0.003027 | 0.0 | 5.45 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 30.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.001874 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18576 -233.9897 -233.9897 6.8021722 4.4590519 4.2784296 11.669035 -233.9897 0 18577 -233.9897 -233.9897 6.8021722 4.4590519 4.2784296 11.669035 -233.9897 0 Loop time of 0.037509 on 1 procs for 1 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.989697221 -233.989697221 -233.989697221 Force two-norm initial, final = 0.0337979 0.0337979 Force max component initial, final = 0.0256708 0.0256708 Final line search alpha, max atom move = 5.94404e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011182 | 0.011182 | 0.011182 | 0.0 | 29.81 Neigh | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 2.61 Comm | 0.024312 | 0.024312 | 0.024312 | 0.0 | 64.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.04 Other | | 0.001021 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 18577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18577 -233.99359 -233.99359 5.0187783 17.496628 1.1257966 -3.5660898 -233.99359 0 18596 -233.99375 -233.99375 8.3602202 7.5057255 17.065711 0.50922445 -233.99375 0 Loop time of 0.0982211 on 1 procs for 19 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.993593745 -233.993749183 -233.993749183 Force two-norm initial, final = 0.0416526 0.0425278 Force max component initial, final = 0.0384909 0.0375449 Final line search alpha, max atom move = 4.06415e-06 1.52588e-07 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083636 | 0.083636 | 0.083636 | 0.0 | 85.15 Neigh | 0.0089297 | 0.0089297 | 0.0089297 | 0.0 | 9.09 Comm | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.06 Other | | 0.003822 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 18596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18596 -234.00195 -234.00195 -0.86726879 29.2478 9.6507964 -41.500403 -234.00195 0 18600 -234.00197 -234.00197 41.240672 34.719839 69.622612 19.379564 -234.00197 0 18619 -234.0021 -234.0021 1.4253603 -1.3726144 1.8095473 3.8391481 -234.0021 0 Loop time of 0.074291 on 1 procs for 23 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.001952147 -234.002101338 -234.002101338 Force two-norm initial, final = 0.116487 0.0119082 Force max component initial, final = 0.0912968 0.00844668 Final line search alpha, max atom move = 6.10352e-05 5.15544e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037144 | 0.037144 | 0.037144 | 0.0 | 50.00 Neigh | 0.020072 | 0.020072 | 0.020072 | 0.0 | 27.02 Comm | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 2.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.07 Other | | 0.0155 | | | 20.87 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 18619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18619 -234.01504 -234.01504 -19.94419 21.738761 -10.075434 -71.495897 -234.01504 0 18638 -234.0153 -234.0153 6.9625415 5.4242075 4.2388557 11.224561 -234.0153 0 Loop time of 0.0980272 on 1 procs for 19 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.015043361 -234.015304654 -234.015304654 Force two-norm initial, final = 0.170117 0.032349 Force max component initial, final = 0.157281 0.0246946 Final line search alpha, max atom move = 8.81845e-06 2.17768e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086 | 0.086 | 0.086 | 0.0 | 87.73 Neigh | 0.0074637 | 0.0074637 | 0.0074637 | 0.0 | 7.61 Comm | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.04 Other | | 0.003072 | | | 3.13 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 18638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18638 -234.03353 -234.03353 -29.133953 24.630093 -11.938912 -100.09304 -234.03353 0 18649 -234.03398 -234.03398 16.539469 10.832129 15.441442 23.344836 -234.03398 0 Loop time of 0.0661838 on 1 procs for 11 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.033526682 -234.033983594 -234.033983594 Force two-norm initial, final = 0.232891 0.0687089 Force max component initial, final = 0.22017 0.0513576 Final line search alpha, max atom move = 1.72587e-06 8.86367e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05671 | 0.05671 | 0.05671 | 0.0 | 85.69 Neigh | 0.0064502 | 0.0064502 | 0.0064502 | 0.0 | 9.75 Comm | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.03 Other | | 0.001953 | | | 2.95 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18649 -234.05732 -234.05732 -31.90131 25.253653 -3.7873178 -117.17027 -234.05732 0 18688 -234.05892 -234.05892 4.3514683 -12.803663 12.738337 13.11973 -234.05892 0 Loop time of 0.0762348 on 1 procs for 39 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.057324593 -234.058916652 -234.058916652 Force two-norm initial, final = 0.273662 0.0526911 Force max component initial, final = 0.257699 0.0288588 Final line search alpha, max atom move = 2.6437e-06 7.62939e-08 Iterations, force evaluations = 39 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050386 | 0.050386 | 0.050386 | 0.0 | 66.09 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 23.49 Comm | 0.00278 | 0.00278 | 0.00278 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.09 Other | | 0.005089 | | | 6.68 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 18688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18688 -234.08822 -234.08822 -52.149117 2.8865062 -7.9915431 -151.34231 -234.08822 0 18700 -234.08904 -234.08904 -5.6200039 -19.241089 -0.67721445 3.0582917 -234.08904 0 18717 -234.08945 -234.08945 11.290216 14.514306 11.124389 8.2319523 -234.08945 0 Loop time of 0.0476229 on 1 procs for 29 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.088221644 -234.089453832 -234.089453832 Force two-norm initial, final = 0.340288 0.0493417 Force max component initial, final = 0.332803 0.0319083 Final line search alpha, max atom move = 4.67615e-06 1.49208e-07 Iterations, force evaluations = 29 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03042 | 0.03042 | 0.03042 | 0.0 | 63.88 Neigh | 0.01267 | 0.01267 | 0.01267 | 0.0 | 26.60 Comm | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.002726 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 35 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 : 18717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18717 -234.12259 -234.12259 -45.600613 37.304174 -9.4074753 -164.69854 -234.12259 0 18757 -234.12424 -234.12424 18.218057 20.538066 10.009313 24.106793 -234.12424 0 Loop time of 0.0574241 on 1 procs for 40 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.122593595 -234.124243616 -234.124243616 Force two-norm initial, final = 0.378282 0.0751188 Force max component initial, final = 0.362099 0.0530125 Final line search alpha, max atom move = 1.972e-06 1.04541e-07 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038094 | 0.038094 | 0.038094 | 0.0 | 66.34 Neigh | 0.013917 | 0.013917 | 0.013917 | 0.0 | 24.24 Comm | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.07 Other | | 0.003329 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 18757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18757 -234.1583 -234.1583 -34.974488 49.272305 -9.180128 -145.01564 -234.1583 0 18793 -234.15983 -234.15983 1.5820649 3.3378682 -5.2142735 6.6225999 -234.15983 0 Loop time of 0.0675251 on 1 procs for 36 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.15829963 -234.159833035 -234.159833035 Force two-norm initial, final = 0.345761 0.0272654 Force max component initial, final = 0.318763 0.0145613 Final line search alpha, max atom move = 1.00845e-05 1.46843e-07 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043146 | 0.043146 | 0.043146 | 0.0 | 63.90 Neigh | 0.017633 | 0.017633 | 0.017633 | 0.0 | 26.11 Comm | 0.0024998 | 0.0024998 | 0.0024998 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004191 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 18793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18793 -234.19116 -234.19116 -47.24792 28.314701 -22.562391 -147.49607 -234.19116 0 18800 -234.19228 -234.19228 -23.617398 42.887588 -88.004265 -25.735517 -234.19228 0 18822 -234.19313 -234.19313 9.5175322 12.636213 -1.7757625 17.692146 -234.19313 0 Loop time of 0.04479 on 1 procs for 29 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.191163691 -234.193131801 -234.193131801 Force two-norm initial, final = 0.345221 0.0507954 Force max component initial, final = 0.324177 0.0388934 Final line search alpha, max atom move = 3.42478e-06 1.33201e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031794 | 0.031794 | 0.031794 | 0.0 | 70.98 Neigh | 0.0085192 | 0.0085192 | 0.0085192 | 0.0 | 19.02 Comm | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 3.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.002891 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 18822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18822 -234.2196 -234.2196 -35.423752 26.828272 -16.912753 -116.18677 -234.2196 0 18855 -234.22086 -234.22086 -6.5992529 -3.1601002 -12.688895 -3.9487633 -234.22086 0 Loop time of 0.0614872 on 1 procs for 33 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219602635 -234.220862831 -234.220862831 Force two-norm initial, final = 0.27193 0.0354909 Force max component initial, final = 0.25532 0.0278814 Final line search alpha, max atom move = 4.38e-06 1.22121e-07 Iterations, force evaluations = 33 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04266 | 0.04266 | 0.04266 | 0.0 | 69.38 Neigh | 0.012468 | 0.012468 | 0.012468 | 0.0 | 20.28 Comm | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.10 Other | | 0.004188 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 18855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18855 -234.23922 -234.23922 -43.477439 -1.5621922 -23.96222 -104.90791 -234.23922 0 18900 -234.24083 -234.24083 59.80509 29.560861 105.88131 43.973096 -234.24083 0 18914 -234.24127 -234.24127 7.5544725 5.0392502 5.0016191 12.622548 -234.24127 0 Loop time of 0.10046 on 1 procs for 59 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239216099 -234.241268117 -234.241268117 Force two-norm initial, final = 0.242885 0.0355731 Force max component initial, final = 0.230514 0.0277388 Final line search alpha, max atom move = 4.98788e-06 1.38358e-07 Iterations, force evaluations = 59 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061917 | 0.061917 | 0.061917 | 0.0 | 61.63 Neigh | 0.028116 | 0.028116 | 0.028116 | 0.0 | 27.99 Comm | 0.0038261 | 0.0038261 | 0.0038261 | 0.0 | 3.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.11 Other | | 0.006474 | | | 6.44 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 18914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18914 -234.24976 -234.24976 -16.069527 -2.208281 0.38544553 -46.385745 -234.24976 0 18929 -234.25004 -234.25004 8.9780974 6.8864427 8.0359776 12.011872 -234.25004 0 Loop time of 0.036906 on 1 procs for 15 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249756362 -234.250042929 -234.250042929 Force two-norm initial, final = 0.106777 0.0408495 Force max component initial, final = 0.101909 0.0263916 Final line search alpha, max atom move = 3.89127e-06 1.02697e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026003 | 0.026003 | 0.026003 | 0.0 | 70.46 Neigh | 0.0068846 | 0.0068846 | 0.0068846 | 0.0 | 18.65 Comm | 0.00137 | 0.00137 | 0.00137 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002613 | | | 7.08 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18929 -234.24663 -234.24663 3.3218978 -7.4032209 11.923437 5.4454778 -234.24663 0 18933 -234.24664 -234.24664 13.223488 11.830696 13.531676 14.30809 -234.24664 0 Loop time of 0.0149128 on 1 procs for 4 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246634936 -234.246640204 -234.246640204 Force two-norm initial, final = 0.0386766 0.0541932 Force max component initial, final = 0.0261939 0.031432 Final line search alpha, max atom move = 2.6666e-06 8.38166e-08 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01273 | 0.01273 | 0.01273 | 0.0 | 85.37 Neigh | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 4.43 Comm | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001107 | | | 7.42 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 18933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18933 -234.23147 -234.23147 25.694433 -9.9447708 25.835586 61.192484 -234.23147 0 18944 -234.23174 -234.23174 2.3068693 6.1902601 3.9037081 -3.1733602 -234.23174 0 Loop time of 0.0267801 on 1 procs for 11 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.231466479 -234.231742933 -234.231742933 Force two-norm initial, final = 0.152168 0.0240193 Force max component initial, final = 0.134427 0.0136015 Final line search alpha, max atom move = 2.02755e-05 2.75778e-07 Iterations, force evaluations = 11 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018465 | 0.018465 | 0.018465 | 0.0 | 68.95 Neigh | 0.0056772 | 0.0056772 | 0.0056772 | 0.0 | 21.20 Comm | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.001697 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 18944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18944 -234.20678 -234.20678 29.421513 -24.506796 22.794939 89.976395 -234.20678 0 18956 -234.20716 -234.20716 11.950162 10.075951 10.949188 14.825346 -234.20716 0 Loop time of 0.0303259 on 1 procs for 12 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.20678063 -234.207157785 -234.207157785 Force two-norm initial, final = 0.21532 0.050531 Force max component initial, final = 0.197672 0.0325655 Final line search alpha, max atom move = 3.11338e-06 1.01389e-07 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023005 | 0.023005 | 0.023005 | 0.0 | 75.86 Neigh | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 14.10 Comm | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002052 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 18956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18956 -234.17502 -234.17502 50.16619 -29.050472 34.441553 145.10749 -234.17502 0 18976 -234.17603 -234.17603 6.3515562 3.7471689 6.8484245 8.4590752 -234.17603 0 Loop time of 0.0433569 on 1 procs for 20 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175016511 -234.176032457 -234.176032457 Force two-norm initial, final = 0.339866 0.0307598 Force max component initial, final = 0.318808 0.0185811 Final line search alpha, max atom move = 7.37768e-06 1.37086e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029472 | 0.029472 | 0.029472 | 0.0 | 67.98 Neigh | 0.0092862 | 0.0092862 | 0.0092862 | 0.0 | 21.42 Comm | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.003037 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 18976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18976 -234.1401 -234.1401 54.015689 -36.977866 33.193731 165.8312 -234.1401 0 19000 -234.14211 -234.14211 -19.234209 -7.6995616 1.6054832 -51.60855 -234.14211 0 19005 -234.14213 -234.14213 5.4985879 12.150162 -1.2843001 5.6299018 -234.14213 0 Loop time of 0.0484579 on 1 procs for 29 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 = -234.140103068 -234.142134698 -234.142134698 Force two-norm initial, final = 0.391528 0.0323876 Force max component initial, final = 0.364382 0.0267095 Final line search alpha, max atom move = 9.5436e-06 2.54905e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033957 | 0.033957 | 0.033957 | 0.0 | 70.08 Neigh | 0.0096419 | 0.0096419 | 0.0096419 | 0.0 | 19.90 Comm | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 3.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003142 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19005 -234.10732 -234.10732 59.802326 -19.721176 25.534445 173.59371 -234.10732 0 19033 -234.10903 -234.10903 -7.6350474 -7.9606592 -2.5661748 -12.378308 -234.10903 0 Loop time of 0.052145 on 1 procs for 28 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.10731933 -234.109025593 -234.109025593 Force two-norm initial, final = 0.397631 0.0386179 Force max component initial, final = 0.381496 0.0271975 Final line search alpha, max atom move = 8.61361e-06 2.34268e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035865 | 0.035865 | 0.035865 | 0.0 | 68.78 Neigh | 0.010835 | 0.010835 | 0.010835 | 0.0 | 20.78 Comm | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003555 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19033 -234.07839 -234.07839 49.054767 -29.516172 22.884271 153.7962 -234.07839 0 19067 -234.08004 -234.08004 4.2062429 2.2338701 2.4666925 7.9181661 -234.08004 0 Loop time of 0.0711029 on 1 procs for 34 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.078390768 -234.080042299 -234.080042299 Force two-norm initial, final = 0.35967 0.0226592 Force max component initial, final = 0.338057 0.0174017 Final line search alpha, max atom move = 1.75371e-05 3.05176e-07 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049438 | 0.049438 | 0.049438 | 0.0 | 69.53 Neigh | 0.015996 | 0.015996 | 0.015996 | 0.0 | 22.50 Comm | 0.0021613 | 0.0021613 | 0.0021613 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.06 Other | | 0.003464 | | | 4.87 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 42 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 : 19067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19067 -234.05555 -234.05555 56.102942 -14.168147 24.350958 158.12602 -234.05555 0 19100 -234.05721 -234.05721 -6.0308605 -4.0398654 -11.912913 -2.1398027 -234.05721 0 19118 -234.05733 -234.05733 5.0970899 2.2187864 8.0222741 5.0502092 -234.05733 0 Loop time of 0.079654 on 1 procs for 51 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.055554651 -234.057331795 -234.057331795 Force two-norm initial, final = 0.361467 0.0239111 Force max component initial, final = 0.347627 0.0176401 Final line search alpha, max atom move = 1.73001e-05 3.05176e-07 Iterations, force evaluations = 51 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051949 | 0.051949 | 0.051949 | 0.0 | 65.22 Neigh | 0.019444 | 0.019444 | 0.019444 | 0.0 | 24.41 Comm | 0.0028872 | 0.0028872 | 0.0028872 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.005294 | | | 6.65 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 44 Dangerous builds = 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 : 19118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19118 -234.04004 -234.04004 45.464641 -13.108487 24.527854 124.97455 -234.04004 0 19188 -234.04136 -234.04136 0.91273066 0.35276271 -2.6354838 5.020913 -234.04136 0 Loop time of 0.18052 on 1 procs for 70 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.040037214 -234.041358009 -234.041358009 Force two-norm initial, final = 0.286591 0.0153676 Force max component initial, final = 0.274795 0.011039 Final line search alpha, max atom move = 3.05176e-05 3.36883e-07 Iterations, force evaluations = 70 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14161 | 0.14161 | 0.14161 | 0.0 | 78.44 Neigh | 0.027642 | 0.027642 | 0.027642 | 0.0 | 15.31 Comm | 0.0041301 | 0.0041301 | 0.0041301 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.05 Other | | 0.007051 | | | 3.91 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19188 -234.03049 -234.03049 27.52925 -14.802964 8.1712563 89.219458 -234.03049 0 19200 -234.03075 -234.03075 6.2158713 -7.5352772 10.665821 15.51707 -234.03075 0 19215 -234.03088 -234.03088 1.6019728 -0.91906631 1.6211888 4.1037959 -234.03088 0 Loop time of 0.0905662 on 1 procs for 27 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.030492113 -234.030881859 -234.030881859 Force two-norm initial, final = 0.203885 0.0150425 Force max component initial, final = 0.196206 0.00902395 Final line search alpha, max atom move = 3.05176e-05 2.75389e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056894 | 0.056894 | 0.056894 | 0.0 | 62.82 Neigh | 0.028095 | 0.028095 | 0.028095 | 0.0 | 31.02 Comm | 0.001852 | 0.001852 | 0.001852 | 0.0 | 2.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.04 Other | | 0.003667 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 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 : 19215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19215 -234.02513 -234.02513 16.037631 -13.285252 7.5444342 53.853712 -234.02513 0 19233 -234.02523 -234.02523 3.6504118 3.368582 1.7710787 5.8115747 -234.02523 0 Loop time of 0.0382638 on 1 procs for 18 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.025129163 -234.025231439 -234.025231439 Force two-norm initial, final = 0.124616 0.0193674 Force max component initial, final = 0.118442 0.0127805 Final line search alpha, max atom move = 2.38782e-05 3.05176e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026625 | 0.026625 | 0.026625 | 0.0 | 69.58 Neigh | 0.0075858 | 0.0075858 | 0.0075858 | 0.0 | 19.82 Comm | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.002675 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 19233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19233 -234.02338 -234.02338 10.526563 -1.103356 4.1069679 28.576078 -234.02338 0 19234 -234.02338 -234.02338 10.526563 -1.103356 4.1069679 28.576078 -234.02338 0 Loop time of 0.0137408 on 1 procs for 1 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.023384794 -234.023384794 -234.023384794 Force two-norm initial, final = 0.0661542 0.0661542 Force max component initial, final = 0.0628506 0.0628506 Final line search alpha, max atom move = 2.42779e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011736 | 0.011736 | 0.011736 | 0.0 | 85.41 Neigh | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 4.65 Comm | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.0009835 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 19234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19234 -234.02501 -234.02501 11.781427 4.9985767 3.5366005 26.809105 -234.02501 0 19236 -234.02501 -234.02501 3.3723389 -2.2967034 -3.5864395 16.00016 -234.02501 0 Loop time of 0.0179739 on 1 procs for 2 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.025008681 -234.025008757 -234.025008757 Force two-norm initial, final = 0.0625102 0.0396917 Force max component initial, final = 0.0589643 0.0351911 Final line search alpha, max atom move = 4.33598e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014073 | 0.014073 | 0.014073 | 0.0 | 78.30 Neigh | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 11.13 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001328 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19236 -234.03024 -234.03024 -2.1484129 12.801596 -7.3940005 -11.852834 -234.03024 0 19238 -234.03025 -234.03025 7.276808 9.582724 4.759311 7.4883892 -234.03025 0 Loop time of 0.012193 on 1 procs for 2 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.030244455 -234.030247871 -234.030247871 Force two-norm initial, final = 0.0424391 0.0298145 Force max component initial, final = 0.0281565 0.0210754 Final line search alpha, max atom move = 8.95782e-06 1.8879e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01035 | 0.01035 | 0.01035 | 0.0 | 84.88 Neigh | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 5.37 Comm | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.13 Other | | 0.0008478 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19238 -234.03958 -234.03958 -8.1704223 29.199524 -3.2351636 -50.475628 -234.03958 0 19249 -234.03975 -234.03975 0.05651511 -1.8672082 1.1301578 0.90659571 -234.03975 0 Loop time of 0.0267591 on 1 procs for 11 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.039584388 -234.039751322 -234.039751322 Force two-norm initial, final = 0.131931 0.0115664 Force max component initial, final = 0.111016 0.0041061 Final line search alpha, max atom move = 6.10352e-05 2.50617e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020191 | 0.020191 | 0.020191 | 0.0 | 75.46 Neigh | 0.0037484 | 0.0037484 | 0.0037484 | 0.0 | 14.01 Comm | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001918 | | | 7.17 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19249 -234.05392 -234.05392 -28.221566 17.270118 -11.913164 -90.021652 -234.05392 0 19261 -234.05436 -234.05436 18.511602 13.235648 24.748505 17.550652 -234.05436 0 Loop time of 0.0262868 on 1 procs for 12 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.053918839 -234.05436013 -234.05436013 Force two-norm initial, final = 0.208933 0.075069 Force max component initial, final = 0.197987 0.0544246 Final line search alpha, max atom move = 2.06127e-06 1.12184e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01899 | 0.01899 | 0.01899 | 0.0 | 72.24 Neigh | 0.0047352 | 0.0047352 | 0.0047352 | 0.0 | 18.01 Comm | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.00167 | | | 6.35 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19261 -234.07373 -234.07373 -22.392667 29.474136 6.6469122 -103.29905 -234.07373 0 19300 -234.07504 -234.07504 14.550706 21.08782 5.1012122 17.463086 -234.07504 0 19320 -234.07504 -234.07504 14.550273 21.087355 5.1008278 17.462638 -234.07504 0 Loop time of 0.157069 on 1 procs for 59 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.073733664 -234.0750368 -234.0750368 Force two-norm initial, final = 0.246455 0.0622736 Force max component initial, final = 0.227158 0.0463623 Final line search alpha, max atom move = 1.6456e-06 7.62939e-08 Iterations, force evaluations = 59 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10348 | 0.10348 | 0.10348 | 0.0 | 65.88 Neigh | 0.036306 | 0.036306 | 0.036306 | 0.0 | 23.11 Comm | 0.0058551 | 0.0058551 | 0.0058551 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.08 Other | | 0.01127 | | | 7.18 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19320 -234.10006 -234.10006 -36.199811 36.559315 -17.244327 -127.91442 -234.10006 0 19335 -234.1011 -234.1011 12.388024 23.812037 6.8625082 6.4895275 -234.1011 0 Loop time of 0.0336921 on 1 procs for 15 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.100055642 -234.101103999 -234.101103999 Force two-norm initial, final = 0.303973 0.0625774 Force max component initial, final = 0.281248 0.0523404 Final line search alpha, max atom move = 1.82336e-06 9.54354e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024778 | 0.024778 | 0.024778 | 0.0 | 73.54 Neigh | 0.0053039 | 0.0053039 | 0.0053039 | 0.0 | 15.74 Comm | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002441 | | | 7.25 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 19335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19335 -234.12999 -234.12999 -40.931656 43.282984 -17.550799 -148.52715 -234.12999 0 19400 -234.13276 -234.13276 9.4169297 13.961003 0.36161359 13.928172 -234.13276 0 19401 -234.13276 -234.13276 9.4169297 13.961003 0.36161359 13.928172 -234.13276 0 Loop time of 0.096354 on 1 procs for 66 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.129993304 -234.132761195 -234.132761195 Force two-norm initial, final = 0.35224 0.0459572 Force max component initial, final = 0.326518 0.03068 Final line search alpha, max atom move = 3.50419e-06 1.07509e-07 Iterations, force evaluations = 66 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063313 | 0.063313 | 0.063313 | 0.0 | 65.71 Neigh | 0.023075 | 0.023075 | 0.023075 | 0.0 | 23.95 Comm | 0.0034995 | 0.0034995 | 0.0034995 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.08 Other | | 0.006371 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 19401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19401 -234.16443 -234.16443 -40.933428 43.029071 -24.395697 -141.43366 -234.16443 0 19447 -234.16599 -234.16599 11.213458 13.942027 4.4537318 15.244615 -234.16599 0 Loop time of 0.0772698 on 1 procs for 46 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164427909 -234.16599425 -234.16599425 Force two-norm initial, final = 0.338685 0.0514348 Force max component initial, final = 0.310867 0.0335139 Final line search alpha, max atom move = 4.55298e-06 1.52588e-07 Iterations, force evaluations = 46 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050662 | 0.050662 | 0.050662 | 0.0 | 65.56 Neigh | 0.0186 | 0.0186 | 0.0186 | 0.0 | 24.07 Comm | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.09 Other | | 0.005161 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 19447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19447 -234.19644 -234.19644 -32.801679 46.131553 -18.408353 -126.12824 -234.19644 0 19477 -234.19767 -234.19767 8.5311341 19.965185 -9.4224125 15.05063 -234.19767 0 Loop time of 0.0910749 on 1 procs for 30 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.196439104 -234.197669374 -234.197669374 Force two-norm initial, final = 0.307915 0.063749 Force max component initial, final = 0.277181 0.0438609 Final line search alpha, max atom move = 1.75618e-06 7.70275e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06344 | 0.06344 | 0.06344 | 0.0 | 69.66 Neigh | 0.021974 | 0.021974 | 0.021974 | 0.0 | 24.13 Comm | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.05 Other | | 0.00376 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 19477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19477 -234.22362 -234.22362 -28.167191 46.967956 -28.968113 -102.50142 -234.22362 0 19480 -234.22366 -234.22366 -11.924148 -9.5412829 -20.842148 -5.3890121 -234.22366 0 Loop time of 0.0359368 on 1 procs for 3 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.223621134 -234.223664346 -234.223664346 Force two-norm initial, final = 0.259497 0.0675643 Force max component initial, final = 0.225229 0.0457964 Final line search alpha, max atom move = 1.90295e-06 8.71484e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031809 | 0.031809 | 0.031809 | 0.0 | 88.51 Neigh | 0.002022 | 0.002022 | 0.002022 | 0.0 | 5.63 Comm | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Other | | 0.001509 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 19480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19480 -234.24068 -234.24068 -36.851763 6.9752769 -34.435667 -83.094899 -234.24068 0 19500 -234.24202 -234.24202 8.5291766 8.3564468 8.9072579 8.3238251 -234.24202 0 19501 -234.24202 -234.24202 8.5291766 8.3564468 8.9072579 8.3238251 -234.24202 0 Loop time of 0.0722401 on 1 procs for 21 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240678224 -234.242019478 -234.242019478 Force two-norm initial, final = 0.212825 0.0462345 Force max component initial, final = 0.18258 0.0195711 Final line search alpha, max atom move = 3.8983e-06 7.62939e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045218 | 0.045218 | 0.045218 | 0.0 | 62.59 Neigh | 0.0077784 | 0.0077784 | 0.0077784 | 0.0 | 10.77 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 22.96 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.002603 | | | 3.60 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 19501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19501 -234.24923 -234.24923 -1.5361924 18.621184 2.5188543 -25.748615 -234.24923 0 19515 -234.24965 -234.24965 29.090595 28.422841 14.810433 44.038509 -234.24965 0 Loop time of 0.0282421 on 1 procs for 14 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 = -234.249229039 -234.249648263 -234.249648263 Force two-norm initial, final = 0.0750397 0.120892 Force max component initial, final = 0.0565687 0.0967589 Final line search alpha, max atom move = 6.90397e-07 6.6802e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021554 | 0.021554 | 0.021554 | 0.0 | 76.32 Neigh | 0.0036967 | 0.0036967 | 0.0036967 | 0.0 | 13.09 Comm | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.11 Other | | 0.002061 | | | 7.30 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 19515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19515 -234.24499 -234.24499 37.121545 32.110892 17.024518 62.229224 -234.24499 0 19546 -234.24499 -234.24499 37.097079 32.087412 17.002735 62.201089 -234.24499 0 Loop time of 0.0949271 on 1 procs for 31 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244986246 -234.244986252 -234.244986252 Force two-norm initial, final = 0.15996 0.159873 Force max component initial, final = 0.136705 0.136643 Final line search alpha, max atom move = 2.79172e-07 3.8147e-08 Iterations, force evaluations = 31 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063673 | 0.063673 | 0.063673 | 0.0 | 67.08 Neigh | 0.021552 | 0.021552 | 0.021552 | 0.0 | 22.70 Comm | 0.0034785 | 0.0034785 | 0.0034785 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.08 Other | | 0.006146 | | | 6.47 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 19546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19546 -234.22854 -234.22854 61.960836 27.327957 26.691603 131.86295 -234.22854 0 19563 -234.22915 -234.22915 7.3360835 6.5443399 6.2429815 9.220929 -234.22915 0 Loop time of 0.0337031 on 1 procs for 17 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228543793 -234.229149202 -234.229149202 Force two-norm initial, final = 0.30689 0.0316446 Force max component initial, final = 0.289677 0.020254 Final line search alpha, max atom move = 9.96115e-06 2.01753e-07 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022817 | 0.022817 | 0.022817 | 0.0 | 67.70 Neigh | 0.0073912 | 0.0073912 | 0.0073912 | 0.0 | 21.93 Comm | 0.001214 | 0.001214 | 0.001214 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002253 | | | 6.68 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 22 Dangerous builds = 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 : 19563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19563 -234.20278 -234.20278 44.321032 -10.014789 21.030255 121.94763 -234.20278 0 19574 -234.20351 -234.20351 6.7044399 11.420565 9.4395692 -0.74681479 -234.20351 0 Loop time of 0.025665 on 1 procs for 11 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202781564 -234.203508959 -234.203508959 Force two-norm initial, final = 0.281113 0.0416318 Force max component initial, final = 0.26793 0.0250995 Final line search alpha, max atom move = 4.64534e-06 1.16595e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018466 | 0.018466 | 0.018466 | 0.0 | 71.95 Neigh | 0.0045278 | 0.0045278 | 0.0045278 | 0.0 | 17.64 Comm | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001802 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 19574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19574 -234.16996 -234.16996 50.935225 -18.057147 26.99364 143.86918 -234.16996 0 19596 -234.17113 -234.17113 1.7743152 1.0153567 -0.75684148 5.0644302 -234.17113 0 Loop time of 0.0429249 on 1 procs for 22 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.169958882 -234.171129404 -234.171129404 Force two-norm initial, final = 0.331259 0.0229098 Force max component initial, final = 0.316126 0.0111261 Final line search alpha, max atom move = 1.37144e-05 1.52588e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029503 | 0.029503 | 0.029503 | 0.0 | 68.73 Neigh | 0.0088134 | 0.0088134 | 0.0088134 | 0.0 | 20.53 Comm | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002962 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 19596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19596 -234.13293 -234.13293 51.936383 -36.650583 18.576644 173.88309 -234.13293 0 19600 -234.13311 -234.13311 -34.866072 -69.346505 -95.130038 59.878328 -234.13311 0 19623 -234.13499 -234.13499 4.778847 6.5469851 6.5918286 1.1977272 -234.13499 0 Loop time of 0.052273 on 1 procs for 27 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.132928382 -234.134994321 -234.134994321 Force two-norm initial, final = 0.40598 0.0275782 Force max component initial, final = 0.382125 0.0144882 Final line search alpha, max atom move = 9.57771e-06 1.38764e-07 Iterations, force evaluations = 27 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034033 | 0.034033 | 0.034033 | 0.0 | 65.11 Neigh | 0.012837 | 0.012837 | 0.012837 | 0.0 | 24.56 Comm | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 3.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003396 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 34 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 : 19623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19623 -234.11956 -234.11956 45.180335 25.17587 -0.87631574 111.24145 -234.11956 0 19647 -234.12038 -234.12038 -4.6085161 -10.190327 -9.8688611 6.2336395 -234.12038 0 Loop time of 0.0539188 on 1 procs for 24 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.119563089 -234.120380975 -234.120380975 Force two-norm initial, final = 0.255107 0.036891 Force max component initial, final = 0.2445 0.0224 Final line search alpha, max atom move = 6.90566e-06 1.54687e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036981 | 0.036981 | 0.036981 | 0.0 | 68.59 Neigh | 0.010984 | 0.010984 | 0.010984 | 0.0 | 20.37 Comm | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003974 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 19647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19647 -234.08088 -234.08088 53.69963 -42.479837 7.810242 195.76849 -234.08088 0 19683 -234.08306 -234.08306 6.8104553 8.6208142 6.0911813 5.7193705 -234.08306 0 Loop time of 0.071532 on 1 procs for 36 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.080878462 -234.083057449 -234.083057449 Force two-norm initial, final = 0.452344 0.0286819 Force max component initial, final = 0.430341 0.0189583 Final line search alpha, max atom move = 1.37496e-05 2.6067e-07 Iterations, force evaluations = 36 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04472 | 0.04472 | 0.04472 | 0.0 | 62.52 Neigh | 0.019145 | 0.019145 | 0.019145 | 0.0 | 26.76 Comm | 0.0027127 | 0.0027127 | 0.0027127 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.004896 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 42 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 : 19683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19683 -234.04732 -234.04732 67.630191 -13.786665 25.168939 191.5083 -234.04732 0 19700 -234.04886 -234.04886 -6.3301284 -9.5100485 1.7527137 -11.23305 -234.04886 0 19735 -234.0494 -234.0494 12.141405 15.435658 -1.0848992 22.073457 -234.0494 0 Loop time of 0.101163 on 1 procs for 52 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.047317179 -234.049396524 -234.049396524 Force two-norm initial, final = 0.436003 0.0604032 Force max component initial, final = 0.421044 0.0485215 Final line search alpha, max atom move = 2.72162e-06 1.32057e-07 Iterations, force evaluations = 52 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067949 | 0.067949 | 0.067949 | 0.0 | 67.17 Neigh | 0.021957 | 0.021957 | 0.021957 | 0.0 | 21.70 Comm | 0.0036635 | 0.0036635 | 0.0036635 | 0.0 | 3.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.09 Other | | 0.007483 | | | 7.40 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 19735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19735 -234.01958 -234.01958 69.63591 -0.85001919 18.380723 191.37703 -234.01958 0 19777 -234.02146 -234.02146 13.153499 7.2512756 9.4114233 22.797798 -234.02146 0 Loop time of 0.0927191 on 1 procs for 42 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.019580292 -234.021460974 -234.021460974 Force two-norm initial, final = 0.432071 0.0591755 Force max component initial, final = 0.420832 0.0501249 Final line search alpha, max atom move = 2.19219e-06 1.09884e-07 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063587 | 0.063587 | 0.063587 | 0.0 | 68.58 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 22.76 Comm | 0.0029385 | 0.0029385 | 0.0029385 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.06 Other | | 0.005036 | | | 5.43 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 50 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19777 -233.99927 -233.99927 58.549408 -9.6389706 27.324846 157.96235 -233.99927 0 19800 -233.99994 -233.99994 43.046241 67.320459 67.053515 -5.2352521 -233.99994 0 19809 -234.00005 -234.00005 5.9876733 -3.7318124 0.37613162 21.318701 -234.00005 0 Loop time of 0.121821 on 1 procs for 32 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.99927054 -234.000051472 -234.000051472 Force two-norm initial, final = 0.357718 0.0491391 Force max component initial, final = 0.347426 0.0468829 Final line search alpha, max atom move = 3.29525e-06 1.54491e-07 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083705 | 0.083705 | 0.083705 | 0.0 | 68.71 Neigh | 0.03154 | 0.03154 | 0.03154 | 0.0 | 25.89 Comm | 0.002403 | 0.002403 | 0.002403 | 0.0 | 1.97 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.03 Other | | 0.00411 | | | 3.37 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 38 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 : 19809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19809 -233.98396 -233.98396 37.23721 -24.331355 15.049794 120.99319 -233.98396 0 19838 -233.98457 -233.98457 10.720416 16.048354 2.1392897 13.973605 -233.98457 0 Loop time of 0.10551 on 1 procs for 29 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.983958119 -233.984573806 -233.984573806 Force two-norm initial, final = 0.278327 0.0495971 Force max component initial, final = 0.266156 0.0353123 Final line search alpha, max atom move = 3.36383e-06 1.18785e-07 Iterations, force evaluations = 29 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070472 | 0.070472 | 0.070472 | 0.0 | 66.79 Neigh | 0.028838 | 0.028838 | 0.028838 | 0.0 | 27.33 Comm | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.05 Other | | 0.004294 | | | 4.07 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 19838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19838 -233.97432 -233.97432 28.039546 -4.5338875 12.482315 76.170209 -233.97432 0 19894 -233.97524 -233.97524 9.3615938 15.470702 3.4349244 9.1791553 -233.97524 0 Loop time of 0.196713 on 1 procs for 56 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.974319106 -233.97524425 -233.97524425 Force two-norm initial, final = 0.172096 0.0476802 Force max component initial, final = 0.167573 0.0340404 Final line search alpha, max atom move = 4.11122e-06 1.39948e-07 Iterations, force evaluations = 56 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13347 | 0.13347 | 0.13347 | 0.0 | 67.85 Neigh | 0.052979 | 0.052979 | 0.052979 | 0.0 | 26.93 Comm | 0.0034332 | 0.0034332 | 0.0034332 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.06 Other | | 0.006712 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 19894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19894 -233.97029 -233.97029 16.418541 1.9102811 8.9946353 38.350708 -233.97029 0 19895 -233.97029 -233.97029 16.418541 1.9102811 8.9946353 38.350708 -233.97029 0 Loop time of 0.0449779 on 1 procs for 1 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.970289319 -233.970289319 -233.970289319 Force two-norm initial, final = 0.0888149 0.0888149 Force max component initial, final = 0.0843779 0.0843779 Final line search alpha, max atom move = 9.04194e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041853 | 0.041853 | 0.041853 | 0.0 | 93.05 Neigh | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 2.27 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.05 Other | | 0.00155 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 19895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19895 -233.97 -233.97 18.539667 1.8515195 9.6014221 44.166058 -233.97 0 19896 -233.97 -233.97 18.539667 1.8515195 9.6014221 44.166058 -233.97 0 Loop time of 0.0287919 on 1 procs for 1 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.969997293 -233.969997293 -233.969997293 Force two-norm initial, final = 0.101258 0.101258 Force max component initial, final = 0.0971726 0.0971726 Final line search alpha, max atom move = 7.85139e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025976 | 0.025976 | 0.025976 | 0.0 | 90.22 Neigh | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 3.43 Comm | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.001347 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 19896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19896 -233.97434 -233.97434 16.05408 16.003092 5.22901 26.930138 -233.97434 0 19897 -233.97434 -233.97434 16.05408 16.003092 5.22901 26.930138 -233.97434 0 Loop time of 0.0298979 on 1 procs for 1 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.974338212 -233.974338212 -233.974338212 Force two-norm initial, final = 0.0733704 0.0733704 Force max component initial, final = 0.0592507 0.0592507 Final line search alpha, max atom move = 1.28765e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027893 | 0.027893 | 0.027893 | 0.0 | 93.29 Neigh | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 2.13 Comm | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.04 Other | | 0.0009928 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19897 -233.98327 -233.98327 5.9158055 39.251477 -4.020827 -17.483234 -233.98327 0 19900 -233.98329 -233.98329 15.84635 25.076146 24.525948 -2.063045 -233.98329 0 19918 -233.98348 -233.98348 4.1440428 -3.0985697 13.197007 2.3336909 -233.98348 0 Loop time of 0.097249 on 1 procs for 21 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.983269205 -233.983478412 -233.983478412 Force two-norm initial, final = 0.102286 0.0316406 Force max component initial, final = 0.0863597 0.0290382 Final line search alpha, max atom move = 7.26519e-06 2.10968e-07 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082712 | 0.082712 | 0.082712 | 0.0 | 85.05 Neigh | 0.0096574 | 0.0096574 | 0.0096574 | 0.0 | 9.93 Comm | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 1.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.003218 | | | 3.31 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19918 -233.99729 -233.99729 -18.442707 21.253946 -0.67386748 -75.9082 -233.99729 0 19927 -233.99753 -233.99753 27.64469 31.019134 25.687153 26.227783 -233.99753 0 Loop time of 0.0457911 on 1 procs for 9 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.997292749 -233.997532079 -233.997532079 Force two-norm initial, final = 0.176636 0.106722 Force max component initial, final = 0.167007 0.0682326 Final line search alpha, max atom move = 9.46887e-07 6.46085e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02308 | 0.02308 | 0.02308 | 0.0 | 50.40 Neigh | 0.0042188 | 0.0042188 | 0.0042188 | 0.0 | 9.21 Comm | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.01768 | | | 38.60 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19927 -234.01639 -234.01639 -9.690458 50.538916 8.1161733 -87.726464 -234.01639 0 19929 -234.01644 -234.01644 29.366425 37.18186 25.108074 25.809342 -234.01644 0 Loop time of 0.031517 on 1 procs for 2 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.016387085 -234.016439279 -234.016439279 Force two-norm initial, final = 0.229601 0.125322 Force max component initial, final = 0.192984 0.0817736 Final line search alpha, max atom move = 6.87859e-07 5.62487e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029201 | 0.029201 | 0.029201 | 0.0 | 92.65 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 2.13 Comm | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.06 Other | | 0.001205 | | | 3.82 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19929 -234.03929 -234.03929 -19.447513 50.145612 5.4866197 -113.97477 -234.03929 0 19951 -234.0427 -234.0427 3.6547223 0.27588504 -4.3390946 15.027376 -234.0427 0 Loop time of 0.108624 on 1 procs for 22 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.039289068 -234.042698341 -234.042698341 Force two-norm initial, final = 0.297547 0.0404291 Force max component initial, final = 0.250703 0.0330599 Final line search alpha, max atom move = 4.6155e-06 1.52588e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066785 | 0.066785 | 0.066785 | 0.0 | 61.48 Neigh | 0.037141 | 0.037141 | 0.037141 | 0.0 | 34.19 Comm | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Other | | 0.002963 | | | 2.73 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 19951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19951 -234.07208 -234.07208 -54.746118 13.819336 -24.283555 -153.77414 -234.07208 0 19999 -234.07463 -234.07463 4.9575433 5.1641455 -1.1213113 10.829796 -234.07463 0 Loop time of 0.165945 on 1 procs for 48 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.072083629 -234.074629834 -234.074629834 Force two-norm initial, final = 0.35262 0.0287652 Force max component initial, final = 0.338193 0.0238211 Final line search alpha, max atom move = 1.21281e-05 2.88904e-07 Iterations, force evaluations = 48 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091299 | 0.091299 | 0.091299 | 0.0 | 55.02 Neigh | 0.053588 | 0.053588 | 0.053588 | 0.0 | 32.29 Comm | 0.015173 | 0.015173 | 0.015173 | 0.0 | 9.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.04 Other | | 0.005817 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 19999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19999 -234.10828 -234.10828 -54.276511 26.098252 -19.692089 -169.2357 -234.10828 0 20000 -234.10835 -234.10835 65.763075 108.93819 80.259134 8.0919014 -234.10835 0 20019 -234.10998 -234.10998 13.527348 16.077678 13.847032 10.657333 -234.10998 0 Loop time of 0.0781538 on 1 procs for 20 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.108281836 -234.109983115 -234.109983115 Force two-norm initial, final = 0.389858 0.0548964 Force max component initial, final = 0.37212 0.0353379 Final line search alpha, max atom move = 2.15898e-06 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049212 | 0.049212 | 0.049212 | 0.0 | 62.97 Neigh | 0.0090377 | 0.0090377 | 0.0090377 | 0.0 | 11.56 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 21.98 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.05 Other | | 0.002674 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 20019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20019 -234.14464 -234.14464 -42.88911 42.172234 -3.1194261 -167.72014 -234.14464 0 20086 -234.14759 -234.14759 9.9450875 15.501901 1.9947228 12.338638 -234.14759 0 Loop time of 0.177315 on 1 procs for 67 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.144644921 -234.147594016 -234.147594016 Force two-norm initial, final = 0.389645 0.0474046 Force max component initial, final = 0.368712 0.0340653 Final line search alpha, max atom move = 4.15599e-06 1.41575e-07 Iterations, force evaluations = 67 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11826 | 0.11826 | 0.11826 | 0.0 | 66.70 Neigh | 0.049375 | 0.049375 | 0.049375 | 0.0 | 27.85 Comm | 0.0034807 | 0.0034807 | 0.0034807 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.05 Other | | 0.006113 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 63 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 : 20086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20086 -234.18151 -234.18151 -45.483717 38.484784 -13.795512 -161.14042 -234.18151 0 20100 -234.18259 -234.18259 4.8553075 19.172692 -3.1012858 -1.5054842 -234.18259 0 20128 -234.18289 -234.18289 0.14391372 -5.4669849 -4.9571938 10.85592 -234.18289 0 Loop time of 0.0689859 on 1 procs for 42 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.181506419 -234.182886565 -234.182886565 Force two-norm initial, final = 0.373726 0.0330239 Force max component initial, final = 0.354183 0.0238683 Final line search alpha, max atom move = 6.39291e-06 1.52588e-07 Iterations, force evaluations = 42 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047929 | 0.047929 | 0.047929 | 0.0 | 69.48 Neigh | 0.013998 | 0.013998 | 0.013998 | 0.0 | 20.29 Comm | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 3.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.08 Other | | 0.004628 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 20128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20128 -234.21156 -234.21156 -53.169316 3.6622365 -19.568272 -143.60191 -234.21156 0 20148 -234.2129 -234.2129 15.14736 15.505732 -0.66785785 30.604206 -234.2129 0 Loop time of 0.0410459 on 1 procs for 20 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.211559138 -234.212902638 -234.212902638 Force two-norm initial, final = 0.329104 0.0791094 Force max component initial, final = 0.315591 0.0672724 Final line search alpha, max atom move = 1.23893e-06 8.33458e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027112 | 0.027112 | 0.027112 | 0.0 | 66.05 Neigh | 0.0098114 | 0.0098114 | 0.0098114 | 0.0 | 23.90 Comm | 0.001523 | 0.001523 | 0.001523 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002569 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 26 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 : 20148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20148 -234.23438 -234.23438 -33.118904 9.6847055 -12.598967 -96.44245 -234.23438 0 20195 -234.23623 -234.23623 9.2881938 15.940573 3.4981665 8.4258423 -234.23623 0 Loop time of 0.065032 on 1 procs for 47 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234375397 -234.236233718 -234.236233718 Force two-norm initial, final = 0.222208 0.0445986 Force max component initial, final = 0.21191 0.0350173 Final line search alpha, max atom move = 3.43882e-06 1.20418e-07 Iterations, force evaluations = 47 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044728 | 0.044728 | 0.044728 | 0.0 | 68.78 Neigh | 0.01375 | 0.01375 | 0.01375 | 0.0 | 21.14 Comm | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.00422 | | | 6.49 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 38 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 : 20195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20195 -234.24823 -234.24823 -27.207158 -0.77658184 -2.264786 -78.580106 -234.24823 0 20200 -234.24859 -234.24859 -106.78503 -185.41858 -97.426495 -37.510022 -234.24859 0 20215 -234.24896 -234.24896 6.6940629 -5.9432347 15.945146 10.080277 -234.24896 0 Loop time of 0.0370018 on 1 procs for 20 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248233856 -234.248955693 -234.248955693 Force two-norm initial, final = 0.180152 0.0477691 Force max component initial, final = 0.172641 0.0350292 Final line search alpha, max atom move = 4.35601e-06 1.52588e-07 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026613 | 0.026613 | 0.026613 | 0.0 | 71.92 Neigh | 0.0067804 | 0.0067804 | 0.0067804 | 0.0 | 18.32 Comm | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 3.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.12 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002315 | | | 6.26 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 20215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20215 -234.24974 -234.24974 -12.085957 -29.769506 19.443915 -25.93228 -234.24974 0 20234 -234.25012 -234.25012 -0.15629048 4.0123029 -0.90769842 -3.5734759 -234.25012 0 Loop time of 0.0381019 on 1 procs for 19 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249744699 -234.250121098 -234.250121098 Force two-norm initial, final = 0.0984683 0.0182236 Force max component initial, final = 0.0653976 0.0088149 Final line search alpha, max atom move = 3.05176e-05 2.69009e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027918 | 0.027918 | 0.027918 | 0.0 | 73.27 Neigh | 0.0061004 | 0.0061004 | 0.0061004 | 0.0 | 16.01 Comm | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002748 | | | 7.21 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 20234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20234 -234.23913 -234.23913 0.88855136 -25.794831 12.501026 15.959459 -234.23913 0 20243 -234.23923 -234.23923 16.009518 27.280963 1.2086797 19.53891 -234.23923 0 Loop time of 0.0301321 on 1 procs for 9 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239134149 -234.239234097 -234.239234097 Force two-norm initial, final = 0.0746002 0.0757389 Force max component initial, final = 0.0566643 0.0599379 Final line search alpha, max atom move = 1.27288e-06 7.62939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022292 | 0.022292 | 0.022292 | 0.0 | 73.98 Neigh | 0.0045238 | 0.0045238 | 0.0045238 | 0.0 | 15.01 Comm | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002268 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 20243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20243 -234.21794 -234.21794 34.88772 -9.0248655 23.179636 90.50839 -234.21794 0 20260 -234.21824 -234.21824 1.4360669 2.6112321 0.74361419 0.95335452 -234.21824 0 Loop time of 0.0349929 on 1 procs for 17 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217941341 -234.218243505 -234.218243505 Force two-norm initial, final = 0.208764 0.0146375 Force max component initial, final = 0.198817 0.00573733 Final line search alpha, max atom move = 3.05176e-05 1.75089e-07 Iterations, force evaluations = 17 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024924 | 0.024924 | 0.024924 | 0.0 | 71.23 Neigh | 0.0062792 | 0.0062792 | 0.0062792 | 0.0 | 17.94 Comm | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002464 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20260 -234.18908 -234.18908 34.602897 -39.947538 28.913566 114.84266 -234.18908 0 20271 -234.18985 -234.18985 6.3782381 10.511731 9.3866243 -0.76364097 -234.18985 0 Loop time of 0.0329471 on 1 procs for 11 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.189083463 -234.189850125 -234.189850125 Force two-norm initial, final = 0.283071 0.0405741 Force max component initial, final = 0.252292 0.0231009 Final line search alpha, max atom move = 4.77064e-06 1.10206e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024644 | 0.024644 | 0.024644 | 0.0 | 74.80 Neigh | 0.0046856 | 0.0046856 | 0.0046856 | 0.0 | 14.22 Comm | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002529 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 20271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20271 -234.15691 -234.15691 50.602096 -31.251806 40.658739 142.39936 -234.15691 0 20300 -234.15829 -234.15829 -18.215574 -41.717995 19.395145 -32.323873 -234.15829 0 20321 -234.15836 -234.15836 6.2959028 9.9823711 4.3395782 4.5657592 -234.15836 0 Loop time of 0.081908 on 1 procs for 50 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.156908933 -234.158364009 -234.158364009 Force two-norm initial, final = 0.339433 0.0269623 Force max component initial, final = 0.312856 0.0219403 Final line search alpha, max atom move = 9.77783e-06 2.14529e-07 Iterations, force evaluations = 50 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055195 | 0.055195 | 0.055195 | 0.0 | 67.39 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 22.31 Comm | 0.0029624 | 0.0029624 | 0.0029624 | 0.0 | 3.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.09 Other | | 0.005391 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20321 -234.12563 -234.12563 59.099896 -22.946614 36.167433 164.07887 -234.12563 0 20357 -234.12711 -234.12711 0.93965821 2.6024379 2.3501777 -2.1336409 -234.12711 0 Loop time of 0.0964899 on 1 procs for 36 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125629035 -234.127114759 -234.127114759 Force two-norm initial, final = 0.381833 0.0139459 Force max component initial, final = 0.360535 0.00572062 Final line search alpha, max atom move = 6.10352e-05 3.49159e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071966 | 0.071966 | 0.071966 | 0.0 | 74.58 Neigh | 0.019422 | 0.019422 | 0.019422 | 0.0 | 20.13 Comm | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.05 Other | | 0.003262 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 30 Dangerous builds = 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 : 20357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20357 -234.09829 -234.09829 56.537025 -19.851641 31.652385 157.81033 -234.09829 0 20398 -234.09974 -234.09974 -0.7112286 -3.2442387 -6.1144148 7.2249677 -234.09974 0 Loop time of 0.145623 on 1 procs for 41 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.098290716 -234.099737348 -234.099737348 Force two-norm initial, final = 0.365464 0.0234309 Force max component initial, final = 0.346822 0.0158763 Final line search alpha, max atom move = 1.84698e-05 2.93232e-07 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11242 | 0.11242 | 0.11242 | 0.0 | 77.20 Neigh | 0.025402 | 0.025402 | 0.025402 | 0.0 | 17.44 Comm | 0.0027192 | 0.0027192 | 0.0027192 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.04 Other | | 0.00503 | | | 3.45 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 42 Dangerous builds = 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 : 20398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20398 -234.07705 -234.07705 50.51459 -19.344866 18.412604 152.47603 -234.07705 0 20400 -234.07712 -234.07712 -12.985397 -10.922296 -6.3827773 -21.651118 -234.07712 0 20443 -234.07825 -234.07825 1.8287639 5.3691067 0.25275179 -0.13556662 -234.07825 0 Loop time of 0.130585 on 1 procs for 45 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.077054357 -234.078250168 -234.078250168 Force two-norm initial, final = 0.346623 0.0154594 Force max component initial, final = 0.335161 0.0118057 Final line search alpha, max atom move = 3.05176e-05 3.60281e-07 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064995 | 0.064995 | 0.064995 | 0.0 | 49.77 Neigh | 0.04299 | 0.04299 | 0.04299 | 0.0 | 32.92 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 13.92 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.05 Other | | 0.004341 | | | 3.32 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20443 -234.06237 -234.06237 43.241197 -7.8816798 18.596148 119.00912 -234.06237 0 20500 -234.06329 -234.06329 2.9998927 3.9822117 4.180863 0.83660335 -234.06329 0 20505 -234.06331 -234.06331 -0.98401297 -1.9976445 -6.0241723 5.0697779 -234.06331 0 Loop time of 0.228255 on 1 procs for 62 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.062366937 -234.063310926 -234.063310926 Force two-norm initial, final = 0.271055 0.0185513 Force max component initial, final = 0.261639 0.013246 Final line search alpha, max atom move = 2.18443e-05 2.89349e-07 Iterations, force evaluations = 62 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14194 | 0.14194 | 0.14194 | 0.0 | 62.19 Neigh | 0.042745 | 0.042745 | 0.042745 | 0.0 | 18.73 Comm | 0.0040166 | 0.0040166 | 0.0040166 | 0.0 | 1.76 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Other | | 0.03943 | | | 17.28 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 20505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20505 -234.0536 -234.0536 28.161965 -13.07978 5.9549669 91.610707 -234.0536 0 20528 -234.05389 -234.05389 8.2745195 16.273452 9.7672742 -1.2171678 -234.05389 0 Loop time of 0.091758 on 1 procs for 23 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.053598458 -234.053887811 -234.053887811 Force two-norm initial, final = 0.207238 0.0426944 Force max component initial, final = 0.201433 0.035789 Final line search alpha, max atom move = 4.26354e-06 1.52588e-07 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062576 | 0.062576 | 0.062576 | 0.0 | 68.20 Neigh | 0.023591 | 0.023591 | 0.023591 | 0.0 | 25.71 Comm | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.05 Other | | 0.003711 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20528 -234.04891 -234.04891 26.303409 8.7797329 16.529997 53.600496 -234.04891 0 20545 -234.04911 -234.04911 10.544638 9.3013108 7.9080686 14.424536 -234.04911 0 Loop time of 0.0348661 on 1 procs for 17 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.048907202 -234.049108457 -234.049108457 Force two-norm initial, final = 0.127935 0.0428727 Force max component initial, final = 0.117864 0.0317179 Final line search alpha, max atom move = 4.81078e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023855 | 0.023855 | 0.023855 | 0.0 | 68.42 Neigh | 0.0075917 | 0.0075917 | 0.0075917 | 0.0 | 21.77 Comm | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002187 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 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 : 20545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20545 -234.04773 -234.04773 19.299532 7.5215969 10.620551 39.756448 -234.04773 0 20547 -234.04773 -234.04773 3.9700598 -5.7979946 -3.1221888 20.830363 -234.04773 0 Loop time of 0.0219409 on 1 procs for 2 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.047727523 -234.047728571 -234.047728571 Force two-norm initial, final = 0.0935838 0.0510268 Force max component initial, final = 0.0874264 0.0458075 Final line search alpha, max atom move = 3.33107e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017742 | 0.017742 | 0.017742 | 0.0 | 80.86 Neigh | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 7.70 Comm | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001847 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 20547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20547 -234.04931 -234.04931 4.9619408 -0.43204951 -3.7794672 19.097339 -234.04931 0 20548 -234.04931 -234.04931 4.9619408 -0.43204951 -3.7794672 19.097339 -234.04931 0 Loop time of 0.0191629 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.049311509 -234.049311509 -234.049311509 Force two-norm initial, final = 0.0452094 0.0452094 Force max component initial, final = 0.0419974 0.0419974 Final line search alpha, max atom move = 3.63327e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015925 | 0.015925 | 0.015925 | 0.0 | 83.11 Neigh | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 5.33 Comm | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001644 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 20548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20548 -234.05409 -234.05409 -2.4092689 11.37568 -8.0703606 -10.533126 -234.05409 0 20550 -234.05409 -234.05409 8.0089319 10.485639 5.5397619 8.0013948 -234.05409 0 Loop time of 0.017169 on 1 procs for 2 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.054088799 -234.054090709 -234.054090709 Force two-norm initial, final = 0.0399498 0.0332786 Force max component initial, final = 0.0250165 0.0230578 Final line search alpha, max atom move = 7.76512e-06 1.79047e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014569 | 0.014569 | 0.014569 | 0.0 | 84.86 Neigh | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 3.69 Comm | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001466 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 20550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20550 -234.06274 -234.06274 -9.6764624 26.325673 -3.3564651 -51.998595 -234.06274 0 20560 -234.06296 -234.06296 2.5606237 4.3493261 1.0903293 2.2422158 -234.06296 0 Loop time of 0.0340061 on 1 procs for 10 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.062736486 -234.062958479 -234.062958479 Force two-norm initial, final = 0.133407 0.0146906 Force max component initial, final = 0.114349 0.00956315 Final line search alpha, max atom move = 3.05176e-05 2.91844e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025796 | 0.025796 | 0.025796 | 0.0 | 75.86 Neigh | 0.0042193 | 0.0042193 | 0.0042193 | 0.0 | 12.41 Comm | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002861 | | | 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 20560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20560 -234.07646 -234.07646 -27.347367 21.038488 -13.418088 -89.662501 -234.07646 0 20575 -234.07689 -234.07689 3.2755536 10.949833 0.46087541 -1.5840472 -234.07689 0 Loop time of 0.0640249 on 1 procs for 15 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.076459871 -234.076893712 -234.076893712 Force two-norm initial, final = 0.209943 0.0287843 Force max component initial, final = 0.197165 0.0240738 Final line search alpha, max atom move = 9.00011e-06 2.16667e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052838 | 0.052838 | 0.052838 | 0.0 | 82.53 Neigh | 0.0065699 | 0.0065699 | 0.0065699 | 0.0 | 10.26 Comm | 0.001431 | 0.001431 | 0.001431 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.003141 | | | 4.91 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 20575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20575 -234.09566 -234.09566 -37.9248 26.879678 -19.719154 -120.93493 -234.09566 0 20600 -234.09668 -234.09668 2.5982196 14.46529 -3.1740204 -3.4966106 -234.09668 0 20601 -234.09668 -234.09668 2.5982196 14.46529 -3.1740204 -3.4966106 -234.09668 0 Loop time of 0.119496 on 1 procs for 26 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.095661423 -234.096684964 -234.096684964 Force two-norm initial, final = 0.282789 0.0376759 Force max component initial, final = 0.265905 0.0317978 Final line search alpha, max atom move = 5.22558e-06 1.66162e-07 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072483 | 0.072483 | 0.072483 | 0.0 | 60.66 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 23.28 Comm | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 1.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.04 Other | | 0.01707 | | | 14.28 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 20601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20601 -234.12101 -234.12101 -47.036168 31.647893 -28.495561 -144.26083 -234.12101 0 20613 -234.12179 -234.12179 9.9051997 1.0138417 9.9478072 18.75395 -234.12179 0 Loop time of 0.06777 on 1 procs for 12 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.121009493 -234.121790047 -234.121790047 Force two-norm initial, final = 0.33616 0.053563 Force max component initial, final = 0.317146 0.041238 Final line search alpha, max atom move = 3.70018e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042525 | 0.042525 | 0.042525 | 0.0 | 62.75 Neigh | 0.020793 | 0.020793 | 0.020793 | 0.0 | 30.68 Comm | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.06 Other | | 0.002948 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3598 ave 3598 max 3598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 20613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20613 -234.14939 -234.14939 -40.8891 22.663283 -17.902719 -127.42786 -234.14939 0 20648 -234.15183 -234.15183 3.969124 5.407434 6.0640926 0.43584537 -234.15183 0 Loop time of 0.059171 on 1 procs for 35 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.149387978 -234.151831522 -234.151831522 Force two-norm initial, final = 0.298588 0.0238498 Force max component initial, final = 0.280094 0.0133274 Final line search alpha, max atom move = 1.19045e-05 1.58655e-07 Iterations, force evaluations = 35 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039688 | 0.039688 | 0.039688 | 0.0 | 67.07 Neigh | 0.013409 | 0.013409 | 0.013409 | 0.0 | 22.66 Comm | 0.0021105 | 0.0021105 | 0.0021105 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.003911 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 33 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 : 20648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20648 -234.18166 -234.18166 -42.766128 36.95943 -22.732261 -142.52555 -234.18166 0 20660 -234.1825 -234.1825 14.972666 8.8444611 13.825965 22.247573 -234.1825 0 Loop time of 0.039113 on 1 procs for 12 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.181661805 -234.182497288 -234.182497288 Force two-norm initial, final = 0.333778 0.065508 Force max component initial, final = 0.313228 0.0489048 Final line search alpha, max atom move = 1.56005e-06 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027646 | 0.027646 | 0.027646 | 0.0 | 70.68 Neigh | 0.0072136 | 0.0072136 | 0.0072136 | 0.0 | 18.44 Comm | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.20 Other | | 0.002855 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 20660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20660 -234.2097 -234.2097 -23.593249 42.282992 -12.691103 -100.37164 -234.2097 0 20700 -234.21203 -234.21203 6.2160317 4.7962071 7.1711442 6.6807437 -234.21203 0 20716 -234.21216 -234.21216 -2.1174049 -1.1393751 -3.9420877 -1.2707519 -234.21216 0 Loop time of 0.140225 on 1 procs for 56 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209704892 -234.21216161 -234.21216161 Force two-norm initial, final = 0.251061 0.0146316 Force max component initial, final = 0.220552 0.00866188 Final line search alpha, max atom move = 6.10352e-05 5.28679e-07 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077525 | 0.077525 | 0.077525 | 0.0 | 55.29 Neigh | 0.052385 | 0.052385 | 0.052385 | 0.0 | 37.36 Comm | 0.0034454 | 0.0034454 | 0.0034454 | 0.0 | 2.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.06 Other | | 0.006768 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 20716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20716 -234.23438 -234.23438 -30.782886 29.850262 -26.293745 -95.905176 -234.23438 0 20719 -234.23442 -234.23442 -11.600881 -12.217865 -19.189603 -3.3951744 -234.23442 0 Loop time of 0.0484231 on 1 procs for 3 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234383398 -234.234415023 -234.234415023 Force two-norm initial, final = 0.233635 0.0712024 Force max component initial, final = 0.210719 0.0421609 Final line search alpha, max atom move = 1.95054e-06 8.22365e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029087 | 0.029087 | 0.029087 | 0.0 | 60.07 Neigh | 0.017017 | 0.017017 | 0.017017 | 0.0 | 35.14 Comm | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.001675 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 20719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20719 -234.24735 -234.24735 -25.518559 11.267189 -33.710125 -54.112741 -234.24735 0 20730 -234.24825 -234.24825 5.8790294 7.506951 15.812294 -5.6821562 -234.24825 0 Loop time of 0.0581191 on 1 procs for 11 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247345305 -234.248247974 -234.248247974 Force two-norm initial, final = 0.159642 0.0472661 Force max component initial, final = 0.118889 0.0347427 Final line search alpha, max atom move = 4.61748e-06 1.60424e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051777 | 0.051777 | 0.051777 | 0.0 | 89.09 Neigh | 0.00266 | 0.00266 | 0.00266 | 0.0 | 4.58 Comm | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.06 Other | | 0.002721 | | | 4.68 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 20730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20730 -234.25044 -234.25044 10.179524 26.55647 10.361591 -6.3794898 -234.25044 0 20731 -234.25044 -234.25044 10.179524 26.55647 10.361591 -6.3794898 -234.25044 0 Loop time of 0.032212 on 1 procs for 1 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250435292 -234.250435292 -234.250435292 Force two-norm initial, final = 0.0689492 0.0689492 Force max component initial, final = 0.0583411 0.0583411 Final line search alpha, max atom move = 2.61544e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030257 | 0.030257 | 0.030257 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.05 Other | | 0.001497 | | | 4.65 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 20731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20731 -234.24073 -234.24073 33.304858 39.29986 14.198715 46.415997 -234.24073 0 20740 -234.24097 -234.24097 3.7422952 7.0382548 2.9495166 1.2391142 -234.24097 0 Loop time of 0.059166 on 1 procs for 9 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240733006 -234.240968682 -234.240968682 Force two-norm initial, final = 0.14271 0.0217445 Force max component initial, final = 0.10197 0.0154627 Final line search alpha, max atom move = 1.98946e-05 3.07624e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05142 | 0.05142 | 0.05142 | 0.0 | 86.91 Neigh | 0.0046008 | 0.0046008 | 0.0046008 | 0.0 | 7.78 Comm | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002162 | | | 3.65 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 11 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 : 20740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20740 -234.22008 -234.22008 42.076545 9.7499008 13.830531 102.6492 -234.22008 0 20757 -234.22059 -234.22059 20.446554 24.142589 16.493492 20.703581 -234.22059 0 Loop time of 0.0558538 on 1 procs for 17 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.220078306 -234.220589003 -234.220589003 Force two-norm initial, final = 0.234594 0.0792329 Force max component initial, final = 0.225523 0.0530515 Final line search alpha, max atom move = 1.79395e-06 9.51716e-08 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041354 | 0.041354 | 0.041354 | 0.0 | 74.04 Neigh | 0.0097048 | 0.0097048 | 0.0097048 | 0.0 | 17.38 Comm | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.003178 | | | 5.69 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 20757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20757 -234.19039 -234.19039 68.299759 12.400412 31.333169 161.1657 -234.19039 0 20768 -234.19132 -234.19132 7.8304088 12.730235 11.618542 -0.85755069 -234.19132 0 Loop time of 0.0357599 on 1 procs for 11 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.190391289 -234.191320634 -234.191320634 Force two-norm initial, final = 0.369624 0.0490845 Force max component initial, final = 0.354106 0.0279796 Final line search alpha, max atom move = 4.31231e-06 1.20657e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02493 | 0.02493 | 0.02493 | 0.0 | 69.71 Neigh | 0.0068703 | 0.0068703 | 0.0068703 | 0.0 | 19.21 Comm | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002686 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 20768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20768 -234.15488 -234.15488 59.626103 -13.988976 27.678011 165.18927 -234.15488 0 20795 -234.15653 -234.15653 0.11463919 -3.1668116 0.076459667 3.4342695 -234.15653 0 Loop time of 0.055836 on 1 procs for 27 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.154884043 -234.15652548 -234.15652548 Force two-norm initial, final = 0.377133 0.0221282 Force max component initial, final = 0.363004 0.00754547 Final line search alpha, max atom move = 1.52588e-05 1.15135e-07 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037111 | 0.037111 | 0.037111 | 0.0 | 66.46 Neigh | 0.012862 | 0.012862 | 0.012862 | 0.0 | 23.04 Comm | 0.0020733 | 0.0020733 | 0.0020733 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.003752 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 30 Dangerous builds = 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 : 20795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20795 -234.11705 -234.11705 54.444448 -38.110002 16.589408 184.85394 -234.11705 0 20800 -234.11739 -234.11739 148.40057 135.9702 17.824813 291.4067 -234.11739 0 20827 -234.11869 -234.11869 7.8853218 -10.432466 15.410049 18.678382 -234.11869 0 Loop time of 0.0729508 on 1 procs for 32 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.117048051 -234.118686807 -234.118686807 Force two-norm initial, final = 0.424726 0.0602879 Force max component initial, final = 0.406283 0.0410422 Final line search alpha, max atom move = 3.30367e-06 1.3559e-07 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046067 | 0.046067 | 0.046067 | 0.0 | 63.15 Neigh | 0.018962 | 0.018962 | 0.018962 | 0.0 | 25.99 Comm | 0.0027659 | 0.0027659 | 0.0027659 | 0.0 | 3.79 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.09 Other | | 0.005077 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 42 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 : 20827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20827 -234.10365 -234.10365 43.806201 7.1254428 3.5191148 120.77404 -234.10365 0 20845 -234.10433 -234.10433 0.93186897 -2.2096836 0.10323006 4.9020604 -234.10433 0 Loop time of 0.046798 on 1 procs for 18 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.103646019 -234.104325323 -234.104325323 Force two-norm initial, final = 0.272587 0.0193093 Force max component initial, final = 0.265481 0.0107741 Final line search alpha, max atom move = 2.83248e-05 3.05176e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031507 | 0.031507 | 0.031507 | 0.0 | 67.33 Neigh | 0.010069 | 0.010069 | 0.010069 | 0.0 | 21.52 Comm | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.13 Other | | 0.003468 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 20845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20845 -234.06356 -234.06356 62.669689 -33.210716 16.054724 205.16506 -234.06356 0 20900 -234.06668 -234.06668 -4.5171094 -3.152695 0.061904107 -10.460537 -234.06668 0 20912 -234.06675 -234.06675 4.4379427 2.6588027 -1.7595906 12.414616 -234.06675 0 Loop time of 0.106662 on 1 procs for 67 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.063562811 -234.066748729 -234.066748729 Force two-norm initial, final = 0.47043 0.0292557 Force max component initial, final = 0.451039 0.027287 Final line search alpha, max atom move = 1.06564e-05 2.9078e-07 Iterations, force evaluations = 67 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073077 | 0.073077 | 0.073077 | 0.0 | 68.51 Neigh | 0.021903 | 0.021903 | 0.021903 | 0.0 | 20.53 Comm | 0.0038364 | 0.0038364 | 0.0038364 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.09 Other | | 0.007732 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 48 Dangerous builds = 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 : 20912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20912 -234.03073 -234.03073 67.081856 -18.111047 16.107475 203.24914 -234.03073 0 20929 -234.03225 -234.03225 -10.474544 -0.50784203 -14.72821 -16.187581 -234.03225 0 Loop time of 0.041255 on 1 procs for 17 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.030728639 -234.032254362 -234.032254362 Force two-norm initial, final = 0.459134 0.05154 Force max component initial, final = 0.446913 0.0355852 Final line search alpha, max atom move = 3.32968e-06 1.18488e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028376 | 0.028376 | 0.028376 | 0.0 | 68.78 Neigh | 0.0084462 | 0.0084462 | 0.0084462 | 0.0 | 20.47 Comm | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.002942 | | | 7.13 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20929 -234.00176 -234.00176 48.072176 -17.003147 4.3600901 156.85958 -234.00176 0 20991 -234.00467 -234.00467 -2.6731634 -2.7675459 -6.4249755 1.1730312 -234.00467 0 Loop time of 0.105387 on 1 procs for 62 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.001761422 -234.004671526 -234.004671526 Force two-norm initial, final = 0.358165 0.0184085 Force max component initial, final = 0.344987 0.0141336 Final line search alpha, max atom move = 2.23189e-05 3.15446e-07 Iterations, force evaluations = 62 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067752 | 0.067752 | 0.067752 | 0.0 | 64.29 Neigh | 0.026421 | 0.026421 | 0.026421 | 0.0 | 25.07 Comm | 0.0039487 | 0.0039487 | 0.0039487 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.08 Other | | 0.007182 | | | 6.81 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 20991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20991 -233.98165 -233.98165 43.324162 -20.810327 11.94867 138.83414 -233.98165 0 21000 -233.98238 -233.98238 -10.367137 -0.57767096 -12.325434 -18.198305 -233.98238 0 21048 -233.9832 -233.9832 7.2734479 -3.4550132 5.800277 19.47508 -233.9832 0 Loop time of 0.093539 on 1 procs for 57 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.981651285 -233.98319875 -233.98319875 Force two-norm initial, final = 0.317434 0.048574 Force max component initial, final = 0.305399 0.0428365 Final line search alpha, max atom move = 3.5621e-06 1.52588e-07 Iterations, force evaluations = 57 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065782 | 0.065782 | 0.065782 | 0.0 | 70.33 Neigh | 0.017322 | 0.017322 | 0.017322 | 0.0 | 18.52 Comm | 0.0031731 | 0.0031731 | 0.0031731 | 0.0 | 3.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.08 Other | | 0.007163 | | | 7.66 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 21048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21048 -233.96699 -233.96699 37.104791 -25.522495 21.312965 115.5239 -233.96699 0 21058 -233.96723 -233.96723 -5.8089596 -3.1466099 -11.33678 -2.943489 -233.96723 0 Loop time of 0.0478451 on 1 procs for 10 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.966987552 -233.967229363 -233.967229363 Force two-norm initial, final = 0.26667 0.0309601 Force max component initial, final = 0.254159 0.0249434 Final line search alpha, max atom move = 1.23637e-05 3.08393e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039428 | 0.039428 | 0.039428 | 0.0 | 82.41 Neigh | 0.0049889 | 0.0049889 | 0.0049889 | 0.0 | 10.43 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.002383 | | | 4.98 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 12 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 : 21058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21058 -233.95652 -233.95652 10.792767 -24.85538 -0.29277629 57.526457 -233.95652 0 21076 -233.9568 -233.9568 5.1571834 -0.5406798 9.7957583 6.2164717 -233.9568 0 Loop time of 0.0877728 on 1 procs for 18 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956522957 -233.956802148 -233.956802148 Force two-norm initial, final = 0.140379 0.0274572 Force max component initial, final = 0.126577 0.0215551 Final line search alpha, max atom move = 1.4158e-05 3.05176e-07 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045344 | 0.045344 | 0.045344 | 0.0 | 51.66 Neigh | 0.025313 | 0.025313 | 0.025313 | 0.0 | 28.84 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 15.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.003155 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 21076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21076 -233.9514 -233.9514 12.450881 -14.23047 15.587195 35.995919 -233.9514 0 21085 -233.95148 -233.95148 24.054276 34.22261 13.698938 24.241282 -233.95148 0 Loop time of 0.058677 on 1 procs for 9 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.951404512 -233.951484429 -233.951484429 Force two-norm initial, final = 0.0936104 0.0982638 Force max component initial, final = 0.0792053 0.0753127 Final line search alpha, max atom move = 7.82596e-07 5.89394e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038678 | 0.038678 | 0.038678 | 0.0 | 65.92 Neigh | 0.016779 | 0.016779 | 0.016779 | 0.0 | 28.60 Comm | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.002209 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 21085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21085 -233.95128 -233.95128 25.728966 34.592561 13.978783 28.615552 -233.95128 0 21086 -233.95128 -233.95128 25.728966 34.592561 13.978783 28.615552 -233.95128 0 Loop time of 0.0352581 on 1 procs for 1 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.951277512 -233.951277512 -233.951277512 Force two-norm initial, final = 0.10451 0.10451 Force max component initial, final = 0.0761165 0.0761165 Final line search alpha, max atom move = 1.00233e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032053 | 0.032053 | 0.032053 | 0.0 | 90.91 Neigh | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 2.81 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.001649 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 21086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21086 -233.95615 -233.95615 22.13451 49.456501 8.6346537 8.312375 -233.95615 0 21095 -233.95622 -233.95622 -3.248842 5.8328791 -20.495377 4.9159723 -233.95622 0 Loop time of 0.07565 on 1 procs for 9 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956149249 -233.956216206 -233.956216206 Force two-norm initial, final = 0.11384 0.0492585 Force max component initial, final = 0.108823 0.0450989 Final line search alpha, max atom move = 3.38341e-06 1.52588e-07 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041135 | 0.041135 | 0.041135 | 0.0 | 54.38 Neigh | 0.01867 | 0.01867 | 0.01867 | 0.0 | 24.68 Comm | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.05 Other | | 0.01476 | | | 19.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 21095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21095 -233.96611 -233.96611 -15.0573 29.872736 -31.206853 -43.837783 -233.96611 0 21100 -233.96613 -233.96613 4.6592026 7.6330866 10.468921 -4.1243993 -233.96613 0 Loop time of 0.0560281 on 1 procs for 5 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.966108405 -233.966125294 -233.966125294 Force two-norm initial, final = 0.136691 0.0349144 Force max component initial, final = 0.0964637 0.0230383 Final line search alpha, max atom move = 5.78228e-06 1.33214e-07 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035313 | 0.035313 | 0.035313 | 0.0 | 63.03 Neigh | 0.018076 | 0.018076 | 0.018076 | 0.0 | 32.26 Comm | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.001889 | | | 3.37 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21100 -233.98073 -233.98073 -18.994631 32.860489 -4.8758689 -84.968512 -233.98073 0 21127 -233.98129 -233.98129 1.1299121 -3.2179975 2.0101751 4.5975587 -233.98129 0 Loop time of 0.0949061 on 1 procs for 27 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.980731628 -233.981286453 -233.981286453 Force two-norm initial, final = 0.207571 0.0176567 Force max component initial, final = 0.186962 0.0101175 Final line search alpha, max atom move = 3.01633e-05 3.05176e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062701 | 0.062701 | 0.062701 | 0.0 | 66.07 Neigh | 0.027466 | 0.027466 | 0.027466 | 0.0 | 28.94 Comm | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.05 Other | | 0.002988 | | | 3.15 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 21127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21127 -234.00131 -234.00131 -38.113146 16.942547 -16.777065 -114.50492 -234.00131 0 21138 -234.00176 -234.00176 7.8771447 -5.7061915 12.250167 17.087459 -234.00176 0 Loop time of 0.0686939 on 1 procs for 11 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00130964 -234.001760516 -234.001760516 Force two-norm initial, final = 0.261723 0.0515181 Force max component initial, final = 0.25193 0.0376012 Final line search alpha, max atom move = 3.56271e-06 1.33962e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047683 | 0.047683 | 0.047683 | 0.0 | 69.41 Neigh | 0.0099168 | 0.0099168 | 0.0099168 | 0.0 | 14.44 Comm | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.009994 | | | 14.55 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 21138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21138 -234.02666 -234.02666 -44.357848 8.0073801 -7.9933956 -133.08753 -234.02666 0 21159 -234.02829 -234.02829 9.7670522 15.408167 6.9225522 6.970437 -234.02829 0 Loop time of 0.0683241 on 1 procs for 21 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.026664041 -234.028285317 -234.028285317 Force two-norm initial, final = 0.303507 0.0450061 Force max component initial, final = 0.292775 0.0338878 Final line search alpha, max atom move = 4.04461e-06 1.37063e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028296 | 0.028296 | 0.028296 | 0.0 | 41.41 Neigh | 0.0077045 | 0.0077045 | 0.0077045 | 0.0 | 11.28 Comm | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.05 Other | | 0.03091 | | | 45.23 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 21159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21159 -234.05859 -234.05859 -50.820725 28.720818 -12.603013 -168.57998 -234.05859 0 21186 -234.06024 -234.06024 8.5163974 12.945407 10.42853 2.1752553 -234.06024 0 Loop time of 0.117288 on 1 procs for 27 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.058592306 -234.06024315 -234.06024315 Force two-norm initial, final = 0.386591 0.0452103 Force max component initial, final = 0.370783 0.0284624 Final line search alpha, max atom move = 5.15538e-06 1.46734e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068998 | 0.068998 | 0.068998 | 0.0 | 58.83 Neigh | 0.043275 | 0.043275 | 0.043275 | 0.0 | 36.90 Comm | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Other | | 0.003145 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 32 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 : 21186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21186 -234.09438 -234.09438 -53.130888 32.500006 -6.944296 -184.94838 -234.09438 0 21200 -234.09588 -234.09588 13.170546 -15.82674 -42.410224 97.748604 -234.09588 0 21243 -234.09738 -234.09738 10.430812 14.716423 8.2012011 8.374811 -234.09738 0 Loop time of 0.195027 on 1 procs for 57 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.094376766 -234.097375734 -234.097375734 Force two-norm initial, final = 0.420734 0.0424957 Force max component initial, final = 0.406703 0.0323484 Final line search alpha, max atom move = 4.71701e-06 1.52588e-07 Iterations, force evaluations = 57 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13873 | 0.13873 | 0.13873 | 0.0 | 71.13 Neigh | 0.046246 | 0.046246 | 0.046246 | 0.0 | 23.71 Comm | 0.0034709 | 0.0034709 | 0.0034709 | 0.0 | 1.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Other | | 0.006476 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 21243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21243 -234.13358 -234.13358 -50.162808 39.912493 -7.2918334 -183.10908 -234.13358 0 21265 -234.13526 -234.13526 -4.0218948 -11.515405 -2.6371352 2.0868555 -234.13526 0 Loop time of 0.0887802 on 1 procs for 22 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.133578123 -234.135261125 -234.135261125 Force two-norm initial, final = 0.422125 0.0306567 Force max component initial, final = 0.402573 0.0253056 Final line search alpha, max atom move = 8.30781e-06 2.10234e-07 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074839 | 0.074839 | 0.074839 | 0.0 | 84.30 Neigh | 0.0089955 | 0.0089955 | 0.0089955 | 0.0 | 10.13 Comm | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Other | | 0.003258 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 21265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21265 -234.16953 -234.16953 -64.058662 7.4534355 -17.299468 -182.32995 -234.16953 0 21286 -234.17163 -234.17163 6.8797306 11.804323 5.8641586 2.97071 -234.17163 0 Loop time of 0.0885131 on 1 procs for 21 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.169529441 -234.17163179 -234.17163179 Force two-norm initial, final = 0.413528 0.0382152 Force max component initial, final = 0.400801 0.0259384 Final line search alpha, max atom move = 5.41287e-06 1.40401e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078047 | 0.078047 | 0.078047 | 0.0 | 88.18 Neigh | 0.0062203 | 0.0062203 | 0.0062203 | 0.0 | 7.03 Comm | 0.001312 | 0.001312 | 0.001312 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.04 Other | | 0.002894 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 21286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21286 -234.20213 -234.20213 -54.385354 16.003924 -8.5370913 -170.62289 -234.20213 0 21300 -234.20329 -234.20329 15.57907 48.65548 -12.31253 10.39426 -234.20329 0 21327 -234.20437 -234.20437 11.883697 24.432415 8.6856306 2.5330459 -234.20437 0 Loop time of 0.101988 on 1 procs for 41 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202130948 -234.20436722 -234.20436722 Force two-norm initial, final = 0.385488 0.0609948 Force max component initial, final = 0.374989 0.0536776 Final line search alpha, max atom move = 2.79952e-06 1.50271e-07 Iterations, force evaluations = 41 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061703 | 0.061703 | 0.061703 | 0.0 | 60.50 Neigh | 0.03289 | 0.03289 | 0.03289 | 0.0 | 32.25 Comm | 0.0026927 | 0.0026927 | 0.0026927 | 0.0 | 2.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.06 Other | | 0.004622 | | | 4.53 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 48 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 : 21327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21327 -234.22843 -234.22843 -46.27495 11.954985 -3.3774682 -147.40237 -234.22843 0 21346 -234.22993 -234.22993 12.252921 15.640807 9.9439325 11.174022 -234.22993 0 Loop time of 0.0383561 on 1 procs for 19 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228427289 -234.229929661 -234.229929661 Force two-norm initial, final = 0.33476 0.0588616 Force max component initial, final = 0.323895 0.0343566 Final line search alpha, max atom move = 3.5535e-06 1.22086e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026344 | 0.026344 | 0.026344 | 0.0 | 68.68 Neigh | 0.008044 | 0.008044 | 0.008044 | 0.0 | 20.97 Comm | 0.001333 | 0.001333 | 0.001333 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002606 | | | 6.79 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 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 : 21346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21346 -234.24562 -234.24562 -36.395138 -9.7718112 3.7485295 -103.16213 -234.24562 0 21381 -234.24765 -234.24765 6.0766797 7.3589866 4.6957 6.1753527 -234.24765 0 Loop time of 0.0597112 on 1 procs for 35 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245619082 -234.247652707 -234.247652707 Force two-norm initial, final = 0.231847 0.0349807 Force max component initial, final = 0.226646 0.0161645 Final line search alpha, max atom move = 9.43967e-06 1.52588e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039254 | 0.039254 | 0.039254 | 0.0 | 65.74 Neigh | 0.014244 | 0.014244 | 0.014244 | 0.0 | 23.86 Comm | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.06 Other | | 0.003917 | | | 6.56 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21381 -234.25251 -234.25251 -24.671878 -25.494644 8.7823504 -57.30334 -234.25251 0 21400 -234.25297 -234.25297 41.935121 13.19681 64.815995 47.79256 -234.25297 0 21463 -234.25467 -234.25467 2.1096004 4.4778616 3.8296762 -1.9787366 -234.25467 0 Loop time of 0.140036 on 1 procs for 82 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 = -234.252505863 -234.254666256 -234.254666256 Force two-norm initial, final = 0.146984 0.0189208 Force max component initial, final = 0.12588 0.00983583 Final line search alpha, max atom move = 3.05176e-05 3.00166e-07 Iterations, force evaluations = 82 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08549 | 0.08549 | 0.08549 | 0.0 | 61.05 Neigh | 0.039607 | 0.039607 | 0.039607 | 0.0 | 28.28 Comm | 0.0055032 | 0.0055032 | 0.0055032 | 0.0 | 3.93 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.09 Other | | 0.009298 | | | 6.64 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 87 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 : 21463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21463 -234.24794 -234.24794 -7.7266759 -35.109354 20.3262 -8.3968741 -234.24794 0 21480 -234.24819 -234.24819 11.15103 6.5109013 13.111657 13.830533 -234.24819 0 Loop time of 0.0436981 on 1 procs for 17 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247938416 -234.24819494 -234.24819494 Force two-norm initial, final = 0.09209 0.0450188 Force max component initial, final = 0.0771187 0.0303787 Final line search alpha, max atom move = 5.02285e-06 1.52588e-07 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032167 | 0.032167 | 0.032167 | 0.0 | 73.61 Neigh | 0.0066364 | 0.0066364 | 0.0066364 | 0.0 | 15.19 Comm | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003355 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 21480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21480 -234.23034 -234.23034 22.56741 -37.454702 40.000317 65.156615 -234.23034 0 21489 -234.23054 -234.23054 29.804062 40.619398 13.696106 35.096683 -234.23054 0 Loop time of 0.029789 on 1 procs for 9 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.230339085 -234.230544867 -234.230544867 Force two-norm initial, final = 0.190056 0.122096 Force max component initial, final = 0.143113 0.0892447 Final line search alpha, max atom move = 7.07058e-07 6.31012e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021426 | 0.021426 | 0.021426 | 0.0 | 71.93 Neigh | 0.0050881 | 0.0050881 | 0.0050881 | 0.0 | 17.08 Comm | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.16 Other | | 0.002179 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 21489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21489 -234.20428 -234.20428 58.58649 -6.7988834 48.008756 134.5496 -234.20428 0 21492 -234.20432 -234.20432 14.525582 11.578597 21.471095 10.527053 -234.20432 0 Loop time of 0.0173061 on 1 procs for 3 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.20428126 -234.204315757 -234.204315757 Force two-norm initial, final = 0.318629 0.0787234 Force max component initial, final = 0.295528 0.0471642 Final line search alpha, max atom move = 1.73937e-06 8.20361e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013585 | 0.013585 | 0.013585 | 0.0 | 78.50 Neigh | 0.0019557 | 0.0019557 | 0.0019557 | 0.0 | 11.30 Comm | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001226 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21492 -234.17214 -234.17214 57.936078 -36.659956 60.646621 149.82157 -234.17214 0 21500 -234.1745 -234.1745 -5.3384118 -19.167152 18.718818 -15.566901 -234.1745 0 21531 -234.17531 -234.17531 5.4439887 2.8990068 -3.3176095 16.750569 -234.17531 0 Loop time of 0.0628939 on 1 procs for 39 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172141935 -234.175314872 -234.175314872 Force two-norm initial, final = 0.38468 0.0403163 Force max component initial, final = 0.329104 0.0367912 Final line search alpha, max atom move = 4.16319e-06 1.53169e-07 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042794 | 0.042794 | 0.042794 | 0.0 | 68.04 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 21.86 Comm | 0.0022399 | 0.0022399 | 0.0022399 | 0.0 | 3.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.004038 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 35 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 : 21531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21531 -234.14434 -234.14434 57.193284 -32.703611 34.347005 169.93646 -234.14434 0 21559 -234.14568 -234.14568 5.6422504 6.0750187 3.7360119 7.1157208 -234.14568 0 Loop time of 0.0539272 on 1 procs for 28 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.14434341 -234.145679352 -234.145679352 Force two-norm initial, final = 0.394518 0.0308044 Force max component initial, final = 0.37335 0.0156297 Final line search alpha, max atom move = 9.7627e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034742 | 0.034742 | 0.034742 | 0.0 | 64.42 Neigh | 0.013511 | 0.013511 | 0.013511 | 0.0 | 25.05 Comm | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003602 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 21559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21559 -234.11813 -234.11813 61.36883 -18.312134 38.406196 164.01243 -234.11813 0 21600 -234.12012 -234.12012 -7.069832 2.4655287 -28.863367 5.1883427 -234.12012 0 21612 -234.12024 -234.12024 2.9161726 -0.5715623 3.3669942 5.953086 -234.12024 0 Loop time of 0.0899272 on 1 procs for 53 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.118134617 -234.120241893 -234.120241893 Force two-norm initial, final = 0.378796 0.0185094 Force max component initial, final = 0.360391 0.0130789 Final line search alpha, max atom move = 2.40577e-05 3.14648e-07 Iterations, force evaluations = 53 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059267 | 0.059267 | 0.059267 | 0.0 | 65.91 Neigh | 0.020859 | 0.020859 | 0.020859 | 0.0 | 23.20 Comm | 0.0033464 | 0.0033464 | 0.0033464 | 0.0 | 3.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.006369 | | | 7.08 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 48 Dangerous builds = 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 : 21612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21612 -234.09877 -234.09877 55.366077 -16.55676 32.284835 150.37016 -234.09877 0 21671 -234.10042 -234.10042 8.9306229 7.9897553 8.461511 10.340602 -234.10042 0 Loop time of 0.093199 on 1 procs for 59 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.098770465 -234.100422443 -234.100422443 Force two-norm initial, final = 0.347015 0.0373882 Force max component initial, final = 0.330474 0.0227226 Final line search alpha, max atom move = 6.71524e-06 1.52588e-07 Iterations, force evaluations = 59 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060816 | 0.060816 | 0.060816 | 0.0 | 65.25 Neigh | 0.022702 | 0.022702 | 0.022702 | 0.0 | 24.36 Comm | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.07 Other | | 0.006236 | | | 6.69 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21671 -234.08595 -234.08595 52.629668 -2.4393009 30.194807 130.1335 -234.08595 0 21687 -234.08642 -234.08642 2.5205736 7.3980746 -9.7973865 9.9610328 -234.08642 0 Loop time of 0.0382779 on 1 procs for 16 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.085946115 -234.086419081 -234.086419081 Force two-norm initial, final = 0.297829 0.0366131 Force max component initial, final = 0.286046 0.0218928 Final line search alpha, max atom move = 5.57355e-06 1.2202e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027168 | 0.027168 | 0.027168 | 0.0 | 70.98 Neigh | 0.0069771 | 0.0069771 | 0.0069771 | 0.0 | 18.23 Comm | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.11 Other | | 0.002783 | | | 7.27 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 18 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 : 21687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21687 -234.07745 -234.07745 36.812954 1.7087277 5.6136381 103.1165 -234.07745 0 21700 -234.07793 -234.07793 25.254938 35.701943 37.044491 3.0183795 -234.07793 0 21727 -234.07819 -234.07819 2.1700473 3.6973562 0.56652966 2.2462561 -234.07819 0 Loop time of 0.084754 on 1 procs for 40 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 = -234.077449279 -234.078192107 -234.078192107 Force two-norm initial, final = 0.232324 0.0141731 Force max component initial, final = 0.226691 0.00812947 Final line search alpha, max atom move = 6.10352e-05 4.96183e-07 Iterations, force evaluations = 40 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05538 | 0.05538 | 0.05538 | 0.0 | 65.34 Neigh | 0.02043 | 0.02043 | 0.02043 | 0.0 | 24.10 Comm | 0.0030756 | 0.0030756 | 0.0030756 | 0.0 | 3.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.08 Other | | 0.005778 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 48 Dangerous builds = 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 : 21727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21727 -234.07407 -234.07407 23.832184 1.3118391 9.4154398 60.769272 -234.07407 0 21772 -234.07462 -234.07462 13.591374 0.93748366 18.603824 21.232815 -234.07462 0 Loop time of 0.0809059 on 1 procs for 45 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.074070418 -234.074623474 -234.074623474 Force two-norm initial, final = 0.136861 0.0629988 Force max component initial, final = 0.13361 0.0466819 Final line search alpha, max atom move = 2.71569e-06 1.26774e-07 Iterations, force evaluations = 45 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053987 | 0.053987 | 0.053987 | 0.0 | 66.73 Neigh | 0.018307 | 0.018307 | 0.018307 | 0.0 | 22.63 Comm | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.09 Other | | 0.005613 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 41 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 : 21772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21772 -234.07376 -234.07376 23.82019 1.5958687 22.173811 47.690891 -234.07376 0 21773 -234.07376 -234.07376 23.82019 1.5958687 22.173811 47.690891 -234.07376 0 Loop time of 0.018647 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.073760017 -234.073760017 -234.073760017 Force two-norm initial, final = 0.116258 0.116258 Force max component initial, final = 0.10486 0.10486 Final line search alpha, max atom move = 7.2758e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015471 | 0.015471 | 0.015471 | 0.0 | 82.97 Neigh | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 5.48 Comm | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.00159 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 21773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21773 -234.07525 -234.07525 24.02854 5.9232316 21.054033 45.108356 -234.07525 0 21774 -234.07525 -234.07525 24.02854 5.9232316 21.054033 45.108356 -234.07525 0 Loop time of 0.0133162 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.075250341 -234.075250341 -234.075250341 Force two-norm initial, final = 0.110601 0.110601 Force max component initial, final = 0.0991815 0.0991815 Final line search alpha, max atom move = 7.69235e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01131 | 0.01131 | 0.01131 | 0.0 | 84.94 Neigh | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 4.83 Comm | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.06 Other | | 0.0009828 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 21774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21774 -234.0794 -234.0794 14.362983 14.132295 15.286666 13.669988 -234.0794 0 21775 -234.0794 -234.0794 14.362983 14.132295 15.286666 13.669988 -234.0794 0 Loop time of 0.01278 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.079397077 -234.079397077 -234.079397077 Force two-norm initial, final = 0.0574714 0.0574714 Force max component initial, final = 0.0336114 0.0336114 Final line search alpha, max atom move = 2.26988e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01085 | 0.01085 | 0.01085 | 0.0 | 84.90 Neigh | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 4.94 Comm | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.13 Other | | 0.0008953 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 21775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21775 -234.087 -234.087 -5.6265701 25.961123 4.416105 -47.256939 -234.087 0 21800 -234.08739 -234.08739 11.460726 18.049847 3.1929925 13.13934 -234.08739 0 21835 -234.08739 -234.08739 11.460463 18.049558 3.1927611 13.139069 -234.08739 0 Loop time of 0.191544 on 1 procs for 60 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.086996063 -234.087393569 -234.087393569 Force two-norm initial, final = 0.127777 0.0525078 Force max component initial, final = 0.103906 0.0396823 Final line search alpha, max atom move = 0.0315002 0.00125 Iterations, force evaluations = 60 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12474 | 0.12474 | 0.12474 | 0.0 | 65.12 Neigh | 0.045509 | 0.045509 | 0.045509 | 0.0 | 23.76 Comm | 0.0073895 | 0.0073895 | 0.0073895 | 0.0 | 3.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.10 Other | | 0.0137 | | | 7.15 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 110 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 : 21835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21835 -234.09976 -234.09976 -19.935295 31.953987 -13.841126 -77.918747 -234.09976 0 21846 -234.10031 -234.10031 12.00018 8.6049805 8.7404629 18.655097 -234.10031 0 Loop time of 0.029526 on 1 procs for 11 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.099763122 -234.100305215 -234.100305215 Force two-norm initial, final = 0.193497 0.0539896 Force max component initial, final = 0.171311 0.0410196 Final line search alpha, max atom move = 2.1648e-06 8.87992e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021245 | 0.021245 | 0.021245 | 0.0 | 71.95 Neigh | 0.005167 | 0.005167 | 0.005167 | 0.0 | 17.50 Comm | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002088 | | | 7.07 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 21846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21846 -234.11787 -234.11787 -29.319098 23.905389 -14.528327 -97.334357 -234.11787 0 21897 -234.11939 -234.11939 12.577999 0.9809155 21.412222 15.340859 -234.11939 0 Loop time of 0.089556 on 1 procs for 51 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.117868755 -234.11939068 -234.11939068 Force two-norm initial, final = 0.230261 0.0596075 Force max component initial, final = 0.213976 0.0470674 Final line search alpha, max atom move = 3.2419e-06 1.52588e-07 Iterations, force evaluations = 51 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058959 | 0.058959 | 0.058959 | 0.0 | 65.84 Neigh | 0.020896 | 0.020896 | 0.020896 | 0.0 | 23.33 Comm | 0.0033598 | 0.0033598 | 0.0033598 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.09 Other | | 0.006258 | | | 6.99 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 50 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 : 21897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21897 -234.14234 -234.14234 -35.534179 19.53458 -7.6046727 -118.53244 -234.14234 0 21900 -234.14241 -234.14241 18.241204 -6.4939421 4.9898872 56.227666 -234.14241 0 21940 -234.1435 -234.1435 4.8004595 -4.0824876 11.718286 6.7655803 -234.1435 0 Loop time of 0.0849929 on 1 procs for 43 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.142341295 -234.143499784 -234.143499784 Force two-norm initial, final = 0.27421 0.0333995 Force max component initial, final = 0.260538 0.0257535 Final line search alpha, max atom move = 9.2143e-06 2.37301e-07 Iterations, force evaluations = 43 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055273 | 0.055273 | 0.055273 | 0.0 | 65.03 Neigh | 0.020353 | 0.020353 | 0.020353 | 0.0 | 23.95 Comm | 0.0032616 | 0.0032616 | 0.0032616 | 0.0 | 3.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.08 Other | | 0.006015 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3591 ave 3591 max 3591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 21940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21940 -234.17007 -234.17007 -43.92924 21.169308 -20.895961 -132.06107 -234.17007 0 21986 -234.17134 -234.17134 19.140715 33.926005 -0.17167132 23.667812 -234.17134 0 Loop time of 0.180184 on 1 procs for 46 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.170066457 -234.17134212 -234.17134212 Force two-norm initial, final = 0.304363 0.0923177 Force max component initial, final = 0.290234 0.0745401 Final line search alpha, max atom move = 1.00878e-06 7.51948e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13851 | 0.13851 | 0.13851 | 0.0 | 76.87 Neigh | 0.019284 | 0.019284 | 0.019284 | 0.0 | 10.70 Comm | 0.0030284 | 0.0030284 | 0.0030284 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Other | | 0.01928 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 21986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21986 -234.19878 -234.19878 -24.00224 67.876762 -33.731857 -106.15163 -234.19878 0 22000 -234.19966 -234.19966 -110.38366 -159.8384 -61.057518 -110.25507 -234.19966 0 22018 -234.19997 -234.19997 3.65877 -0.97454038 2.7961525 9.1546979 -234.19997 0 Loop time of 0.127009 on 1 procs for 32 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.198779441 -234.199972027 -234.199972027 Force two-norm initial, final = 0.29442 0.0289295 Force max component initial, final = 0.233249 0.0201198 Final line search alpha, max atom move = 7.58397e-06 1.52588e-07 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078388 | 0.078388 | 0.078388 | 0.0 | 61.72 Neigh | 0.015407 | 0.015407 | 0.015407 | 0.0 | 12.13 Comm | 0.016401 | 0.016401 | 0.016401 | 0.0 | 12.91 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.05 Other | | 0.01673 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 22018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22018 -234.22486 -234.22486 -30.069335 37.368124 -28.850102 -98.726025 -234.22486 0 22030 -234.22529 -234.22529 7.4390716 0.38132792 7.6212983 14.314589 -234.22529 0 Loop time of 0.0471311 on 1 procs for 12 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.224862806 -234.225285464 -234.225285464 Force two-norm initial, final = 0.245254 0.040671 Force max component initial, final = 0.216911 0.0314563 Final line search alpha, max atom move = 4.85078e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035965 | 0.035965 | 0.035965 | 0.0 | 76.31 Neigh | 0.0083737 | 0.0083737 | 0.0083737 | 0.0 | 17.77 Comm | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.001826 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 22030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22030 -234.24333 -234.24333 -12.818295 35.884906 -17.916204 -56.423587 -234.24333 0 22041 -234.24381 -234.24381 24.159395 16.773646 25.550292 30.154246 -234.24381 0 Loop time of 0.0696471 on 1 procs for 11 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243334309 -234.243812893 -234.243812893 Force two-norm initial, final = 0.158452 0.0973365 Force max component initial, final = 0.123957 0.066252 Final line search alpha, max atom move = 7.93557e-07 5.25748e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061692 | 0.061692 | 0.061692 | 0.0 | 88.58 Neigh | 0.0048738 | 0.0048738 | 0.0048738 | 0.0 | 7.00 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.06 Other | | 0.002066 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 22041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22041 -234.25238 -234.25238 21.642392 49.046756 9.0973722 6.783047 -234.25238 0 22042 -234.25238 -234.25238 21.642392 49.046756 9.0973722 6.783047 -234.25238 0 Loop time of 0.0182509 on 1 procs for 1 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25237661 -234.25237661 -234.25237661 Force two-norm initial, final = 0.113639 0.113639 Force max component initial, final = 0.10774 0.10774 Final line search alpha, max atom move = 7.08128e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016556 | 0.016556 | 0.016556 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001294 | | | 7.09 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 22042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22042 -234.24949 -234.24949 39.523318 76.870858 3.6759244 38.023171 -234.24949 0 22056 -234.24973 -234.24973 9.2201932 7.4047454 6.8716081 13.384226 -234.24973 0 Loop time of 0.0651708 on 1 procs for 14 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249485285 -234.249731497 -234.249731497 Force two-norm initial, final = 0.190563 0.0481297 Force max component initial, final = 0.168861 0.029403 Final line search alpha, max atom move = 2.87741e-06 8.46045e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060135 | 0.060135 | 0.060135 | 0.0 | 92.27 Neigh | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 3.07 Comm | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Other | | 0.002162 | | | 3.32 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: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 22056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22056 -234.23517 -234.23517 46.032821 28.268618 11.478884 98.350961 -234.23517 0 22068 -234.2354 -234.2354 1.2353458 1.7573718 -0.32237833 2.2710439 -234.2354 0 Loop time of 0.067513 on 1 procs for 12 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235172776 -234.235403111 -234.235403111 Force two-norm initial, final = 0.228217 0.0190388 Force max component initial, final = 0.216061 0.00498868 Final line search alpha, max atom move = 3.05176e-05 1.52242e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058537 | 0.058537 | 0.058537 | 0.0 | 86.70 Neigh | 0.0055494 | 0.0055494 | 0.0055494 | 0.0 | 8.22 Comm | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.04 Other | | 0.002321 | | | 3.44 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: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 12 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 : 22068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22068 -234.21021 -234.21021 52.011269 10.679474 11.26485 134.08948 -234.21021 0 22086 -234.21093 -234.21093 10.810213 45.440524 -12.726313 -0.28357184 -234.21093 0 Loop time of 0.0854461 on 1 procs for 18 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.210205511 -234.210932363 -234.210932363 Force two-norm initial, final = 0.30245 0.104565 Force max component initial, final = 0.294605 0.0998737 Final line search alpha, max atom move = 7.63905e-07 7.62939e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059344 | 0.059344 | 0.059344 | 0.0 | 69.45 Neigh | 0.021279 | 0.021279 | 0.021279 | 0.0 | 24.90 Comm | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.05 Other | | 0.003238 | | | 3.79 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 20 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 : 22086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22086 -234.17708 -234.17708 69.063019 37.723998 2.1700134 167.29505 -234.17708 0 22100 -234.17869 -234.17869 -9.7661633 -74.288741 20.309161 24.681089 -234.17869 0 22105 -234.17873 -234.17873 7.3091417 10.20034 5.7103714 6.016714 -234.17873 0 Loop time of 0.081022 on 1 procs for 19 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17708414 -234.178733463 -234.178733463 Force two-norm initial, final = 0.3888 0.0335751 Force max component initial, final = 0.367599 0.0224181 Final line search alpha, max atom move = 5.95343e-06 1.33465e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054139 | 0.054139 | 0.054139 | 0.0 | 66.82 Neigh | 0.021724 | 0.021724 | 0.021724 | 0.0 | 26.81 Comm | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 2.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.06 Other | | 0.003462 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 22105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22105 -234.13938 -234.13938 66.982929 -14.26485 20.938737 194.2749 -234.13938 0 22125 -234.14153 -234.14153 3.656732 2.6499213 2.5880228 5.7322517 -234.14153 0 Loop time of 0.0676918 on 1 procs for 20 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.139383303 -234.141532801 -234.141532801 Force two-norm initial, final = 0.443105 0.0276096 Force max component initial, final = 0.42695 0.0125945 Final line search alpha, max atom move = 1.21154e-05 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041418 | 0.041418 | 0.041418 | 0.0 | 61.19 Neigh | 0.021861 | 0.021861 | 0.021861 | 0.0 | 32.29 Comm | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Other | | 0.002914 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 22125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22125 -234.09966 -234.09966 63.555865 -31.25702 17.525665 204.39895 -234.09966 0 22161 -234.10292 -234.10292 0.57163226 2.5232555 -0.49637991 -0.3119788 -234.10292 0 Loop time of 0.072988 on 1 procs for 36 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.099662285 -234.102919355 -234.102919355 Force two-norm initial, final = 0.469045 0.0143902 Force max component initial, final = 0.449276 0.00554866 Final line search alpha, max atom move = 3.05176e-05 1.69332e-07 Iterations, force evaluations = 36 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050294 | 0.050294 | 0.050294 | 0.0 | 68.91 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 20.03 Comm | 0.0026064 | 0.0026064 | 0.0026064 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.08 Other | | 0.005404 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22161 -234.08869 -234.08869 31.155966 18.689284 -15.817107 90.595721 -234.08869 0 22200 -234.08929 -234.08929 0.39586425 9.8313814 -6.6086899 -2.0350988 -234.08929 0 22219 -234.08948 -234.08948 4.1403588 3.1435108 4.750638 4.5269275 -234.08948 0 Loop time of 0.0903969 on 1 procs for 58 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.088686077 -234.089480056 -234.089480056 Force two-norm initial, final = 0.211325 0.0181841 Force max component initial, final = 0.19917 0.0104461 Final line search alpha, max atom move = 2.02175e-05 2.11195e-07 Iterations, force evaluations = 58 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057922 | 0.057922 | 0.057922 | 0.0 | 64.08 Neigh | 0.023335 | 0.023335 | 0.023335 | 0.0 | 25.81 Comm | 0.0033822 | 0.0033822 | 0.0033822 | 0.0 | 3.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.07 Other | | 0.005676 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22219 -234.04904 -234.04904 68.676866 -24.648374 19.847849 210.83112 -234.04904 0 22300 -234.05091 -234.05091 5.7642648 6.1046985 5.1343858 6.0537101 -234.05091 0 22309 -234.05091 -234.05091 5.7642648 6.1046985 5.1343858 6.0537101 -234.05091 0 Loop time of 0.31417 on 1 procs for 90 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 = -234.049035738 -234.050913522 -234.050913522 Force two-norm initial, final = 0.480593 0.0279226 Force max component initial, final = 0.46354 0.0134276 Final line search alpha, max atom move = 0.0465458 0.000625 Iterations, force evaluations = 90 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21193 | 0.21193 | 0.21193 | 0.0 | 67.46 Neigh | 0.067454 | 0.067454 | 0.067454 | 0.0 | 21.47 Comm | 0.011413 | 0.011413 | 0.011413 | 0.0 | 3.63 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.09 Other | | 0.02308 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 164 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 : 22309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22309 -234.01408 -234.01408 70.55241 -14.424193 22.318894 203.76253 -234.01408 0 22400 -234.01747 -234.01747 -10.662163 -16.233899 -10.765616 -4.9869738 -234.01747 0 22402 -234.01747 -234.01747 1.4299575 -2.82801 1.5912778 5.5266047 -234.01747 0 Loop time of 0.135567 on 1 procs for 93 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.014076287 -234.017470704 -234.017470704 Force two-norm initial, final = 0.4634 0.0166457 Force max component initial, final = 0.448083 0.0121516 Final line search alpha, max atom move = 2.74535e-05 3.33603e-07 Iterations, force evaluations = 93 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08836 | 0.08836 | 0.08836 | 0.0 | 65.18 Neigh | 0.033113 | 0.033113 | 0.033113 | 0.0 | 24.43 Comm | 0.0049531 | 0.0049531 | 0.0049531 | 0.0 | 3.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.09 Other | | 0.009001 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 22402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22402 -233.98782 -233.98782 59.429756 -18.540882 20.548986 176.28117 -233.98782 0 22419 -233.98902 -233.98902 33.530618 46.920117 9.567629 44.104109 -233.98902 0 Loop time of 0.0365081 on 1 procs for 17 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.987819278 -233.989023893 -233.989023893 Force two-norm initial, final = 0.401544 0.143895 Force max component initial, final = 0.387739 0.103241 Final line search alpha, max atom move = 3.69495e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025334 | 0.025334 | 0.025334 | 0.0 | 69.39 Neigh | 0.0074871 | 0.0074871 | 0.0074871 | 0.0 | 20.51 Comm | 0.001281 | 0.001281 | 0.001281 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002374 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 22419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22419 -233.96558 -233.96558 78.992435 27.485752 27.947987 181.54357 -233.96558 0 22460 -233.96708 -233.96708 -2.6039851 1.2238018 -2.1039822 -6.9317751 -233.96708 0 Loop time of 0.061753 on 1 procs for 41 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.965583228 -233.967081682 -233.967081682 Force two-norm initial, final = 0.414259 0.020359 Force max component initial, final = 0.399357 0.015247 Final line search alpha, max atom move = 3.05176e-05 4.653e-07 Iterations, force evaluations = 41 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04221 | 0.04221 | 0.04221 | 0.0 | 68.35 Neigh | 0.013215 | 0.013215 | 0.013215 | 0.0 | 21.40 Comm | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.09 Other | | 0.004071 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 22460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22460 -233.95026 -233.95026 26.674126 -22.260684 13.323005 88.960058 -233.95026 0 22498 -233.95091 -233.95091 5.6585034 4.4746476 12.642738 -0.14187498 -233.95091 0 Loop time of 0.0651698 on 1 procs for 38 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.950258693 -233.950907626 -233.950907626 Force two-norm initial, final = 0.209272 0.0324644 Force max component initial, final = 0.19574 0.0278204 Final line search alpha, max atom move = 8.09719e-06 2.25267e-07 Iterations, force evaluations = 38 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041358 | 0.041358 | 0.041358 | 0.0 | 63.46 Neigh | 0.017228 | 0.017228 | 0.017228 | 0.0 | 26.44 Comm | 0.002362 | 0.002362 | 0.002362 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004167 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 39 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 : 22498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22498 -233.93978 -233.93978 21.675758 -17.863948 23.53393 59.357292 -233.93978 0 22500 -233.93979 -233.93979 -6.0823588 -4.1057679 -1.1691752 -12.972133 -233.93979 0 22543 -233.94024 -233.94024 6.4364102 3.6888583 6.9969054 8.6234669 -233.94024 0 Loop time of 0.0771909 on 1 procs for 45 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 = -233.939775399 -233.940238212 -233.940238212 Force two-norm initial, final = 0.149768 0.0267865 Force max component initial, final = 0.130615 0.0189751 Final line search alpha, max atom move = 9.97735e-06 1.89321e-07 Iterations, force evaluations = 45 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050652 | 0.050652 | 0.050652 | 0.0 | 65.62 Neigh | 0.01853 | 0.01853 | 0.01853 | 0.0 | 24.01 Comm | 0.002831 | 0.002831 | 0.002831 | 0.0 | 3.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.08 Other | | 0.005098 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22543 -233.93465 -233.93465 13.448137 -9.75858 12.546553 37.556437 -233.93465 0 22548 -233.93465 -233.93465 3.2602312 -0.21784902 4.9906809 5.0078617 -233.93465 0 Loop time of 0.0272348 on 1 procs for 5 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.93464906 -233.934652213 -233.934652213 Force two-norm initial, final = 0.0910788 0.0218015 Force max component initial, final = 0.0826472 0.0110197 Final line search alpha, max atom move = 1.38468e-05 1.52588e-07 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021072 | 0.021072 | 0.021072 | 0.0 | 77.37 Neigh | 0.0031939 | 0.0031939 | 0.0031939 | 0.0 | 11.73 Comm | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.00211 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 22548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22548 -233.93457 -233.93457 4.4231052 0.64400766 4.8650491 7.7602589 -233.93457 0 22549 -233.93457 -233.93457 4.4231052 0.64400766 4.8650491 7.7602589 -233.93457 0 Loop time of 0.017266 on 1 procs for 1 steps with 116 atoms 115.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.934569049 -233.934569049 -233.934569049 Force two-norm initial, final = 0.0258013 0.0258013 Force max component initial, final = 0.0170777 0.0170777 Final line search alpha, max atom move = 1.78698e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01431 | 0.01431 | 0.01431 | 0.0 | 82.88 Neigh | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 5.88 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001441 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 22549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22549 -233.93997 -233.93997 -0.1358163 16.033067 -0.9266471 -15.513869 -233.93997 0 22555 -233.94001 -233.94001 20.731722 33.239266 8.2938876 20.662014 -233.94001 0 Loop time of 0.026474 on 1 procs for 6 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.939972583 -233.940006955 -233.940006955 Force two-norm initial, final = 0.0498517 0.0883744 Force max component initial, final = 0.0352834 0.0731454 Final line search alpha, max atom move = 8.26257e-07 6.04369e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021503 | 0.021503 | 0.021503 | 0.0 | 81.22 Neigh | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 7.22 Comm | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.12 Other | | 0.002263 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 22555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22555 -233.95052 -233.95052 8.0685662 57.68015 -2.8660883 -30.608363 -233.95052 0 22559 -233.95055 -233.95055 11.480592 12.605779 12.359775 9.4762214 -233.95055 0 Loop time of 0.0203331 on 1 procs for 4 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.950523835 -233.950549831 -233.950549831 Force two-norm initial, final = 0.146234 0.0510394 Force max component initial, final = 0.12693 0.0277345 Final line search alpha, max atom move = 3.29242e-06 9.13135e-08 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015223 | 0.015223 | 0.015223 | 0.0 | 74.87 Neigh | 0.00302 | 0.00302 | 0.00302 | 0.0 | 14.85 Comm | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001418 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22559 -233.96576 -233.96576 -12.750605 38.448806 -3.4265734 -73.274046 -233.96576 0 22569 -233.9664 -233.9664 4.756265 1.1643014 2.4498929 10.654601 -233.9664 0 Loop time of 0.0307479 on 1 procs for 10 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.965759479 -233.966399577 -233.966399577 Force two-norm initial, final = 0.19242 0.030736 Force max component initial, final = 0.161243 0.0234487 Final line search alpha, max atom move = 8.35841e-06 1.95994e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022318 | 0.022318 | 0.022318 | 0.0 | 72.58 Neigh | 0.0051198 | 0.0051198 | 0.0051198 | 0.0 | 16.65 Comm | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002241 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 11 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 : 22569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22569 -233.98666 -233.98666 -34.758693 21.675514 -16.756086 -109.19551 -233.98666 0 22594 -233.98769 -233.98769 4.2098827 14.440398 -3.9163864 2.1056362 -233.98769 0 Loop time of 0.044785 on 1 procs for 25 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.986663167 -233.987688323 -233.987688323 Force two-norm initial, final = 0.255382 0.0360092 Force max component initial, final = 0.240271 0.0317673 Final line search alpha, max atom move = 5.99976e-06 1.90596e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033444 | 0.033444 | 0.033444 | 0.0 | 74.68 Neigh | 0.0065904 | 0.0065904 | 0.0065904 | 0.0 | 14.72 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003298 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 22594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22594 -234.0131 -234.0131 -49.225729 28.180481 -24.331752 -151.52592 -234.0131 0 22600 -234.01367 -234.01367 176.22533 133.40997 252.7217 142.54434 -234.01367 0 22622 -234.01465 -234.01465 41.592521 53.660405 26.762974 44.354183 -234.01465 0 Loop time of 0.0602031 on 1 procs for 28 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013104186 -234.014653496 -234.014653496 Force two-norm initial, final = 0.351793 0.164927 Force max component initial, final = 0.333368 0.118013 Final line search alpha, max atom move = 3.23243e-07 3.8147e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040568 | 0.040568 | 0.040568 | 0.0 | 67.38 Neigh | 0.013532 | 0.013532 | 0.013532 | 0.0 | 22.48 Comm | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 3.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.003949 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22622 -234.04523 -234.04523 -20.43462 66.39247 7.565062 -135.26139 -234.04523 0 22648 -234.04725 -234.04725 5.3614643 16.457996 -5.6268688 5.253266 -234.04725 0 Loop time of 0.0510161 on 1 procs for 26 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.045228631 -234.04724939 -234.04724939 Force two-norm initial, final = 0.342137 0.0444074 Force max component initial, final = 0.297505 0.0361874 Final line search alpha, max atom move = 4.54246e-06 1.6438e-07 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036688 | 0.036688 | 0.036688 | 0.0 | 71.91 Neigh | 0.0092418 | 0.0092418 | 0.0092418 | 0.0 | 18.12 Comm | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003381 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 22648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22648 -234.08175 -234.08175 -58.474126 34.996101 -22.190274 -188.22821 -234.08175 0 22678 -234.08405 -234.08405 8.7636859 -0.43786405 11.666635 15.062287 -234.08405 0 Loop time of 0.0704629 on 1 procs for 30 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.081754864 -234.084048848 -234.084048848 Force two-norm initial, final = 0.432333 0.0461266 Force max component initial, final = 0.41395 0.0331333 Final line search alpha, max atom move = 4.34061e-06 1.43819e-07 Iterations, force evaluations = 30 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053476 | 0.053476 | 0.053476 | 0.0 | 75.89 Neigh | 0.011582 | 0.011582 | 0.011582 | 0.0 | 16.44 Comm | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.07 Other | | 0.003504 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 28 Dangerous builds = 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 : 22678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22678 -234.11973 -234.11973 -54.263738 21.547681 -2.771501 -181.56739 -234.11973 0 22700 -234.12222 -234.12222 1.1945166 26.909047 -12.416398 -10.909099 -234.12222 0 22757 -234.12357 -234.12357 4.3716218 4.9981811 3.3520855 4.7645989 -234.12357 0 Loop time of 0.251869 on 1 procs for 79 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.119734224 -234.123565256 -234.123565256 Force two-norm initial, final = 0.415045 0.0204029 Force max component initial, final = 0.399218 0.0109853 Final line search alpha, max atom move = 1.52588e-05 1.67622e-07 Iterations, force evaluations = 79 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15823 | 0.15823 | 0.15823 | 0.0 | 62.82 Neigh | 0.080657 | 0.080657 | 0.080657 | 0.0 | 32.02 Comm | 0.0046828 | 0.0046828 | 0.0046828 | 0.0 | 1.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.05 Other | | 0.008166 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 22757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22757 -234.15905 -234.15905 -61.260842 21.019162 -10.579491 -194.2222 -234.15905 0 22800 -234.16144 -234.16144 4.4645433 9.6559732 6.6276741 -2.8900174 -234.16144 0 Loop time of 0.0964711 on 1 procs for 43 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.159048519 -234.161441869 -234.161441869 Force two-norm initial, final = 0.44158 0.0302603 Force max component initial, final = 0.426957 0.0212176 Final line search alpha, max atom move = 1.16984e-05 2.48211e-07 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065749 | 0.065749 | 0.065749 | 0.0 | 68.15 Neigh | 0.021921 | 0.021921 | 0.021921 | 0.0 | 22.72 Comm | 0.0031331 | 0.0031331 | 0.0031331 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.06 Other | | 0.005608 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 50 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22800 -234.19354 -234.19354 -63.687097 9.6624969 -7.1500536 -193.57374 -234.19354 0 22830 -234.19606 -234.19606 12.241648 15.272452 10.902364 10.550128 -234.19606 0 Loop time of 0.060528 on 1 procs for 30 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 = -234.193538562 -234.196057113 -234.196057113 Force two-norm initial, final = 0.437323 0.0547524 Force max component initial, final = 0.425447 0.0335521 Final line search alpha, max atom move = 3.01797e-06 1.01259e-07 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041967 | 0.041967 | 0.041967 | 0.0 | 69.34 Neigh | 0.012039 | 0.012039 | 0.012039 | 0.0 | 19.89 Comm | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.004345 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 22830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22830 -234.22309 -234.22309 -55.633594 -2.9555092 -0.81963788 -163.12563 -234.22309 0 22855 -234.22551 -234.22551 16.042104 21.343559 13.455702 13.327052 -234.22551 0 Loop time of 0.0491669 on 1 procs for 25 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22309309 -234.225507296 -234.225507296 Force two-norm initial, final = 0.369142 0.0705326 Force max component initial, final = 0.358447 0.0468835 Final line search alpha, max atom move = 1.27638e-06 5.9841e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033677 | 0.033677 | 0.033677 | 0.0 | 68.49 Neigh | 0.010435 | 0.010435 | 0.010435 | 0.0 | 21.22 Comm | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003256 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 24 Dangerous builds = 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 : 22855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22855 -234.24511 -234.24511 -43.633698 -11.572364 8.2224241 -127.55115 -234.24511 0 22900 -234.2473 -234.2473 -2.7800003 -4.113476 -5.2644877 1.0379629 -234.2473 0 22909 -234.24744 -234.24744 -0.26732491 -2.6798157 -6.4168317 8.2946726 -234.24744 0 Loop time of 0.0928919 on 1 procs for 54 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245114643 -234.24743687 -234.24743687 Force two-norm initial, final = 0.28864 0.030357 Force max component initial, final = 0.28022 0.0182269 Final line search alpha, max atom move = 8.79345e-06 1.60278e-07 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05944 | 0.05944 | 0.05944 | 0.0 | 63.99 Neigh | 0.023804 | 0.023804 | 0.023804 | 0.0 | 25.63 Comm | 0.0033867 | 0.0033867 | 0.0033867 | 0.0 | 3.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.10 Other | | 0.00615 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 22909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22909 -234.25667 -234.25667 -42.23967 -44.402558 -0.38435039 -81.932102 -234.25667 0 22924 -234.25722 -234.25722 9.8413796 -9.9428945 15.577843 23.88919 -234.25722 0 Loop time of 0.0385289 on 1 procs for 15 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256669964 -234.257219147 -234.257219147 Force two-norm initial, final = 0.212013 0.0694678 Force max component initial, final = 0.179975 0.0524807 Final line search alpha, max atom move = 1.54006e-06 8.08233e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029138 | 0.029138 | 0.029138 | 0.0 | 75.63 Neigh | 0.0051565 | 0.0051565 | 0.0051565 | 0.0 | 13.38 Comm | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.14 Other | | 0.002981 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 22924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22924 -234.25484 -234.25484 -9.5103747 -56.768134 34.768044 -6.5310343 -234.25484 0 22934 -234.25506 -234.25506 4.5854392 4.8852583 2.6451939 6.2258655 -234.25506 0 Loop time of 0.0300589 on 1 procs for 10 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254839836 -234.255056381 -234.255056381 Force two-norm initial, final = 0.148482 0.0278769 Force max component initial, final = 0.124683 0.0136738 Final line search alpha, max atom move = 1.11591e-05 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022717 | 0.022717 | 0.022717 | 0.0 | 75.58 Neigh | 0.0040505 | 0.0040505 | 0.0040505 | 0.0 | 13.48 Comm | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002317 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 22934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22934 -234.24156 -234.24156 8.3046277 -44.626684 33.733202 35.807365 -234.24156 0 22939 -234.2416 -234.2416 7.0119077 5.321112 5.0705712 10.64404 -234.2416 0 Loop time of 0.0199111 on 1 procs for 5 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 = -234.241564935 -234.241597252 -234.241597252 Force two-norm initial, final = 0.147451 0.0355319 Force max component initial, final = 0.0980124 0.0233754 Final line search alpha, max atom move = 6.52772e-06 1.52588e-07 Iterations, force evaluations = 5 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015383 | 0.015383 | 0.015383 | 0.0 | 77.26 Neigh | 0.0025611 | 0.0025611 | 0.0025611 | 0.0 | 12.86 Comm | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001327 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 22939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22939 -234.21915 -234.21915 30.764143 -45.682326 44.981932 92.992824 -234.21915 0 22971 -234.21993 -234.21993 2.5127616 5.0975445 0.84695585 1.5937846 -234.21993 0 Loop time of 0.069602 on 1 procs for 32 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219149702 -234.219928553 -234.219928553 Force two-norm initial, final = 0.254789 0.0181616 Force max component initial, final = 0.204238 0.0111998 Final line search alpha, max atom move = 3.05176e-05 3.4179e-07 Iterations, force evaluations = 32 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044477 | 0.044477 | 0.044477 | 0.0 | 63.90 Neigh | 0.018072 | 0.018072 | 0.018072 | 0.0 | 25.96 Comm | 0.002588 | 0.002588 | 0.002588 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004411 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22971 -234.1928 -234.1928 41.644904 -40.649481 44.211702 121.37249 -234.1928 0 22990 -234.19347 -234.19347 3.1670002 -5.7405508 5.390559 9.8509925 -234.19347 0 Loop time of 0.0781932 on 1 procs for 19 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.192797082 -234.193466373 -234.193466373 Force two-norm initial, final = 0.302464 0.031396 Force max component initial, final = 0.266589 0.0216338 Final line search alpha, max atom move = 1.87989e-05 4.0669e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067193 | 0.067193 | 0.067193 | 0.0 | 85.93 Neigh | 0.006846 | 0.006846 | 0.006846 | 0.0 | 8.76 Comm | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.04 Other | | 0.002813 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 22990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22990 -234.1651 -234.1651 53.762625 -42.32438 49.159845 154.45241 -234.1651 0 23000 -234.1662 -234.1662 -2.3211108 2.4603941 5.6839972 -15.107724 -234.1662 0 23026 -234.16668 -234.16668 18.834136 28.041971 21.299 7.1614359 -234.16668 0 Loop time of 0.124008 on 1 procs for 36 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.165096173 -234.166679896 -234.166679896 Force two-norm initial, final = 0.377181 0.0792637 Force max component initial, final = 0.339283 0.0616261 Final line search alpha, max atom move = 1.77829e-06 1.09589e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063842 | 0.063842 | 0.063842 | 0.0 | 51.48 Neigh | 0.049029 | 0.049029 | 0.049029 | 0.0 | 39.54 Comm | 0.0074282 | 0.0074282 | 0.0074282 | 0.0 | 5.99 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Other | | 0.003639 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23026 -234.14158 -234.14158 74.055427 3.7808591 61.191058 157.19437 -234.14158 0 23066 -234.14278 -234.14278 2.800367 5.6481064 0.9394452 1.8135493 -234.14278 0 Loop time of 0.140235 on 1 procs for 40 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.141581846 -234.14278096 -234.14278096 Force two-norm initial, final = 0.378149 0.0159265 Force max component initial, final = 0.345347 0.0124129 Final line search alpha, max atom move = 4.91706e-05 6.10352e-07 Iterations, force evaluations = 40 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066355 | 0.066355 | 0.066355 | 0.0 | 47.32 Neigh | 0.045309 | 0.045309 | 0.045309 | 0.0 | 32.31 Comm | 0.0024476 | 0.0024476 | 0.0024476 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.04 Other | | 0.02607 | | | 18.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23066 -234.12313 -234.12313 56.547481 -9.1327401 34.971404 143.80378 -234.12313 0 23094 -234.12401 -234.12401 5.987293 3.8701632 6.157809 7.9339068 -234.12401 0 Loop time of 0.0614159 on 1 procs for 28 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.123127156 -234.124010776 -234.124010776 Force two-norm initial, final = 0.331951 0.0270707 Force max component initial, final = 0.315993 0.0174314 Final line search alpha, max atom move = 8.75364e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046625 | 0.046625 | 0.046625 | 0.0 | 75.92 Neigh | 0.010387 | 0.010387 | 0.010387 | 0.0 | 16.91 Comm | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.002765 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 28 Dangerous builds = 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 : 23094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23094 -234.1104 -234.1104 53.776537 -3.2479313 33.088939 131.4886 -234.1104 0 23100 -234.11071 -234.11071 -139.69479 -101.56408 -237.50501 -80.015275 -234.11071 0 23139 -234.11122 -234.11122 10.030639 11.810232 11.321156 6.9605301 -234.11122 0 Loop time of 0.0685771 on 1 procs for 45 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.110400742 -234.111221499 -234.111221499 Force two-norm initial, final = 0.302344 0.0426317 Force max component initial, final = 0.288976 0.0259622 Final line search alpha, max atom move = 4.37656e-06 1.13625e-07 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045632 | 0.045632 | 0.045632 | 0.0 | 66.54 Neigh | 0.016333 | 0.016333 | 0.016333 | 0.0 | 23.82 Comm | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004115 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 48 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 : 23139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23139 -234.10313 -234.10313 49.173555 11.758885 31.004332 104.75745 -234.10313 0 23172 -234.10375 -234.10375 0.22242378 -2.3750219 1.9676504 1.0746428 -234.10375 0 Loop time of 0.060225 on 1 procs for 33 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.103130239 -234.103754047 -234.103754047 Force two-norm initial, final = 0.247583 0.0113974 Force max component initial, final = 0.230258 0.0052212 Final line search alpha, max atom move = 6.10352e-05 3.18677e-07 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0368 | 0.0368 | 0.0368 | 0.0 | 61.10 Neigh | 0.017666 | 0.017666 | 0.017666 | 0.0 | 29.33 Comm | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Other | | 0.003429 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 46 Dangerous builds = 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 : 23172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23172 -234.10009 -234.10009 27.264147 1.247299 14.12936 66.41578 -234.10009 0 23200 -234.1005 -234.1005 -25.346236 -62.097787 5.2119725 -19.152892 -234.1005 0 23221 -234.1006 -234.1006 2.9916997 0.90070952 5.3314533 2.7429362 -234.1006 0 Loop time of 0.0589981 on 1 procs for 49 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.100089389 -234.100601767 -234.100601767 Force two-norm initial, final = 0.152462 0.0147951 Force max component initial, final = 0.146002 0.0117213 Final line search alpha, max atom move = 4.35091e-05 5.09986e-07 Iterations, force evaluations = 49 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044186 | 0.044186 | 0.044186 | 0.0 | 74.89 Neigh | 0.0090804 | 0.0090804 | 0.0090804 | 0.0 | 15.39 Comm | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 3.11 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.003826 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 28 Dangerous builds = 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 : 23221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23221 -234.09992 -234.09992 16.063463 4.4477217 10.228019 33.514648 -234.09992 0 23222 -234.09992 -234.09992 16.063463 4.4477217 10.228019 33.514648 -234.09992 0 Loop time of 0.013854 on 1 procs for 1 steps with 116 atoms 115.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.099916958 -234.099916958 -234.099916958 Force two-norm initial, final = 0.0787905 0.0787905 Force max component initial, final = 0.0736807 0.0736807 Final line search alpha, max atom move = 1.03547e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011964 | 0.011964 | 0.011964 | 0.0 | 86.35 Neigh | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 4.53 Comm | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.0009065 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 23222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23222 -234.10134 -234.10134 15.110223 6.9144979 8.0588905 30.35728 -234.10134 0 23223 -234.10134 -234.10134 15.110223 6.9144979 8.0588905 30.35728 -234.10134 0 Loop time of 0.0139139 on 1 procs for 1 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.101338718 -234.101338718 -234.101338718 Force two-norm initial, final = 0.0712474 0.0712474 Force max component initial, final = 0.0667394 0.0667394 Final line search alpha, max atom move = 2.28633e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011548 | 0.011548 | 0.011548 | 0.0 | 82.99 Neigh | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 6.96 Comm | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001012 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 23223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23223 -234.10522 -234.10522 1.1182523 9.6255207 -0.81640119 -5.4543627 -234.10522 0 23231 -234.10526 -234.10526 7.1903778 10.432521 4.3893813 6.7492312 -234.10526 0 Loop time of 0.0191162 on 1 procs for 8 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.105216121 -234.105256868 -234.105256868 Force two-norm initial, final = 0.0289072 0.0297422 Force max component initial, final = 0.0211614 0.022935 Final line search alpha, max atom move = 8.11631e-06 1.86147e-07 Iterations, force evaluations = 8 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014699 | 0.014699 | 0.014699 | 0.0 | 76.89 Neigh | 0.0026128 | 0.0026128 | 0.0026128 | 0.0 | 13.67 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001224 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 23231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23231 -234.11258 -234.11258 -17.991297 16.527208 -11.010567 -59.490532 -234.11258 0 23245 -234.11279 -234.11279 -2.9118737 -0.60263748 -9.3253079 1.1923242 -234.11279 0 Loop time of 0.030978 on 1 procs for 14 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.112584158 -234.112791174 -234.112791174 Force two-norm initial, final = 0.141796 0.0235849 Force max component initial, final = 0.130785 0.0204994 Final line search alpha, max atom move = 2.09462e-05 4.29384e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02292 | 0.02292 | 0.02292 | 0.0 | 73.99 Neigh | 0.0049522 | 0.0049522 | 0.0049522 | 0.0 | 15.99 Comm | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002052 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23245 -234.12455 -234.12455 -37.452952 10.192526 -31.094276 -91.457107 -234.12455 0 23259 -234.12508 -234.12508 13.269415 14.557641 6.1242498 19.126356 -234.12508 0 Loop time of 0.031811 on 1 procs for 14 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 = -234.124548421 -234.12508007 -234.12508007 Force two-norm initial, final = 0.219465 0.0577442 Force max component initial, final = 0.201051 0.0420489 Final line search alpha, max atom move = 1.83038e-06 7.69653e-08 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023463 | 0.023463 | 0.023463 | 0.0 | 73.76 Neigh | 0.0051513 | 0.0051513 | 0.0051513 | 0.0 | 16.19 Comm | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002158 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 23259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23259 -234.14177 -234.14177 -28.944321 29.461461 -21.835798 -94.458627 -234.14177 0 23274 -234.14266 -234.14266 23.227466 31.853033 16.765934 21.06343 -234.14266 0 Loop time of 0.035439 on 1 procs for 15 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.14176988 -234.142655746 -234.142655746 Force two-norm initial, final = 0.23107 0.0956883 Force max component initial, final = 0.207619 0.0699954 Final line search alpha, max atom move = 8.31987e-07 5.82353e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025536 | 0.025536 | 0.025536 | 0.0 | 72.06 Neigh | 0.0063097 | 0.0063097 | 0.0063097 | 0.0 | 17.80 Comm | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002377 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 18 Dangerous builds = 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 : 23274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23274 -234.16402 -234.16402 -23.742623 51.350238 -16.775175 -105.80293 -234.16402 0 23285 -234.16502 -234.16502 14.472123 2.6100165 13.863183 26.94317 -234.16502 0 Loop time of 0.0339491 on 1 procs for 11 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164021497 -234.165017442 -234.165017442 Force two-norm initial, final = 0.268281 0.0734979 Force max component initial, final = 0.232517 0.0592236 Final line search alpha, max atom move = 1.54297e-06 9.13802e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024924 | 0.024924 | 0.024924 | 0.0 | 73.41 Neigh | 0.0054657 | 0.0054657 | 0.0054657 | 0.0 | 16.10 Comm | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002422 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 23285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23285 -234.18911 -234.18911 -31.537311 28.980604 -23.20031 -100.39223 -234.18911 0 23300 -234.19068 -234.19068 -15.3301 9.3790878 -9.5450128 -45.824376 -234.19068 0 23328 -234.19149 -234.19149 -4.1601152 -6.596803 -7.0331666 1.149624 -234.19149 0 Loop time of 0.0785239 on 1 procs for 43 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.189112879 -234.191485545 -234.191485545 Force two-norm initial, final = 0.245515 0.0242947 Force max component initial, final = 0.220599 0.0154533 Final line search alpha, max atom move = 1.52588e-05 2.35799e-07 Iterations, force evaluations = 43 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050474 | 0.050474 | 0.050474 | 0.0 | 64.28 Neigh | 0.019937 | 0.019937 | 0.019937 | 0.0 | 25.39 Comm | 0.0029557 | 0.0029557 | 0.0029557 | 0.0 | 3.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.09 Other | | 0.005072 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 50 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23328 -234.2163 -234.2163 -43.603606 30.14054 -45.920194 -115.03116 -234.2163 0 23352 -234.21721 -234.21721 12.191351 12.744481 12.977185 10.852387 -234.21721 0 Loop time of 0.0465059 on 1 procs for 24 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21630047 -234.217205297 -234.217205297 Force two-norm initial, final = 0.286779 0.0525767 Force max component initial, final = 0.252738 0.0285116 Final line search alpha, max atom move = 3.3102e-06 9.43791e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033613 | 0.033613 | 0.033613 | 0.0 | 72.28 Neigh | 0.0081096 | 0.0081096 | 0.0081096 | 0.0 | 17.44 Comm | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.11 Other | | 0.003207 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 23352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23352 -234.23876 -234.23876 -15.687912 55.818479 -23.728046 -79.154168 -234.23876 0 23377 -234.23936 -234.23936 2.6072428 3.4757438 1.2866104 3.0593741 -234.23936 0 Loop time of 0.039773 on 1 procs for 25 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 = -234.238764773 -234.239363974 -234.239363974 Force two-norm initial, final = 0.222216 0.0154014 Force max component initial, final = 0.173885 0.00763299 Final line search alpha, max atom move = 3.05176e-05 2.32941e-07 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031446 | 0.031446 | 0.031446 | 0.0 | 79.06 Neigh | 0.0043833 | 0.0043833 | 0.0043833 | 0.0 | 11.02 Comm | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.11 Other | | 0.002635 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 23377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23377 -234.25341 -234.25341 -9.1168613 46.646789 -28.508778 -45.488595 -234.25341 0 23380 -234.25343 -234.25343 29.372323 41.162939 19.454858 27.499172 -234.25343 0 Loop time of 0.0218861 on 1 procs for 3 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253413219 -234.253426216 -234.253426216 Force two-norm initial, final = 0.15786 0.119012 Force max component initial, final = 0.102467 0.0903997 Final line search alpha, max atom move = 8.43962e-07 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017796 | 0.017796 | 0.017796 | 0.0 | 81.31 Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 7.22 Comm | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001842 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 23380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23380 -234.25702 -234.25702 38.009888 81.605828 0.59375311 31.830082 -234.25702 0 23385 -234.25703 -234.25703 14.519018 23.587586 6.2141568 13.755312 -234.25703 0 Loop time of 0.0181868 on 1 procs for 5 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257024828 -234.257032271 -234.257032271 Force two-norm initial, final = 0.193341 0.0643945 Force max component initial, final = 0.179245 0.0518034 Final line search alpha, max atom move = 2.94552e-06 1.52588e-07 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01631 | 0.01631 | 0.01631 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001424 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 23385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23385 -234.24877 -234.24877 45.074763 60.011704 -0.55997618 75.772562 -234.24877 0 23391 -234.24878 -234.24878 1.0853687 5.1934683 -1.8378542 -0.099508015 -234.24878 0 Loop time of 0.024272 on 1 procs for 6 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248773422 -234.248784251 -234.248784251 Force two-norm initial, final = 0.213506 0.02521 Force max component initial, final = 0.166441 0.0114079 Final line search alpha, max atom move = 1.33756e-05 1.52588e-07 Iterations, force evaluations = 6 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019488 | 0.019488 | 0.019488 | 0.0 | 80.29 Neigh | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 9.44 Comm | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.001744 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 23391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23391 -234.22821 -234.22821 51.586286 33.304915 2.2554171 119.19853 -234.22821 0 23400 -234.22928 -234.22928 -2.010807 1.0832847 1.0588389 -8.1745448 -234.22928 0 23420 -234.22947 -234.22947 3.5664212 2.7024777 2.5827994 5.4139864 -234.22947 0 Loop time of 0.051698 on 1 procs for 29 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228212325 -234.229466775 -234.229466775 Force two-norm initial, final = 0.284516 0.0164966 Force max component initial, final = 0.261856 0.0118922 Final line search alpha, max atom move = 2.30759e-05 2.74423e-07 Iterations, force evaluations = 29 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033477 | 0.033477 | 0.033477 | 0.0 | 64.75 Neigh | 0.012921 | 0.012921 | 0.012921 | 0.0 | 24.99 Comm | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003372 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23420 -234.19939 -234.19939 66.256276 16.421031 14.038266 168.30953 -234.19939 0 23438 -234.20081 -234.20081 8.7724873 7.5672977 16.515968 2.2341962 -234.20081 0 Loop time of 0.0388918 on 1 procs for 18 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.199385327 -234.200811617 -234.200811617 Force two-norm initial, final = 0.383518 0.0426854 Force max component initial, final = 0.369789 0.0362958 Final line search alpha, max atom move = 5.42665e-06 1.96965e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026525 | 0.026525 | 0.026525 | 0.0 | 68.20 Neigh | 0.0085351 | 0.0085351 | 0.0085351 | 0.0 | 21.95 Comm | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002483 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 24 Dangerous builds = 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 : 23438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23438 -234.16341 -234.16341 76.393109 2.8366784 31.050858 195.29179 -234.16341 0 23476 -234.16585 -234.16585 3.2106342 5.4031221 -1.4324425 5.6612229 -234.16585 0 Loop time of 0.071789 on 1 procs for 38 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.163410379 -234.165847638 -234.165847638 Force two-norm initial, final = 0.447269 0.0244595 Force max component initial, final = 0.429135 0.0124377 Final line search alpha, max atom move = 1.22682e-05 1.52588e-07 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045738 | 0.045738 | 0.045738 | 0.0 | 63.71 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 26.16 Comm | 0.002629 | 0.002629 | 0.002629 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.08 Other | | 0.004584 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 51 Dangerous builds = 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 : 23476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23476 -234.1247 -234.1247 69.268238 -16.556822 12.9744 211.38713 -234.1247 0 23494 -234.12673 -234.12673 2.7950547 0.63125968 -1.6659439 9.4198482 -234.12673 0 Loop time of 0.038002 on 1 procs for 18 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.124696671 -234.126728912 -234.126728912 Force two-norm initial, final = 0.477411 0.0330352 Force max component initial, final = 0.464594 0.0206977 Final line search alpha, max atom move = 6.24339e-06 1.29224e-07 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0264 | 0.0264 | 0.0264 | 0.0 | 69.47 Neigh | 0.0078504 | 0.0078504 | 0.0078504 | 0.0 | 20.66 Comm | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.11 Other | | 0.002358 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 23494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23494 -234.08329 -234.08329 68.100455 -31.41105 12.452065 223.26035 -234.08329 0 23500 -234.08488 -234.08488 -330.0056 -374.17267 -528.68587 -87.158257 -234.08488 0 23573 -234.08785 -234.08785 19.199056 -6.697951 28.07732 36.2178 -234.08785 0 Loop time of 0.115625 on 1 procs for 79 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.083285211 -234.08784544 -234.08784544 Force two-norm initial, final = 0.511749 0.102537 Force max component initial, final = 0.490775 0.079598 Final line search alpha, max atom move = 9.1757e-07 7.30368e-08 Iterations, force evaluations = 79 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076745 | 0.076745 | 0.076745 | 0.0 | 66.37 Neigh | 0.027266 | 0.027266 | 0.027266 | 0.0 | 23.58 Comm | 0.0041914 | 0.0041914 | 0.0041914 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.09 Other | | 0.007307 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 76 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 : 23573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23573 -234.07432 -234.07432 45.679339 8.2877736 11.293224 117.45702 -234.07432 0 23589 -234.07465 -234.07465 7.6084797 4.4634217 10.734255 7.6277623 -234.07465 0 Loop time of 0.033345 on 1 procs for 16 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.074322906 -234.074653901 -234.074653901 Force two-norm initial, final = 0.262664 0.0334456 Force max component initial, final = 0.258238 0.0236042 Final line search alpha, max atom move = 8.95691e-06 2.1142e-07 Iterations, force evaluations = 16 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022095 | 0.022095 | 0.022095 | 0.0 | 66.26 Neigh | 0.0080347 | 0.0080347 | 0.0080347 | 0.0 | 24.10 Comm | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002027 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 18 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 : 23589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23589 -234.03363 -234.03363 75.204891 -21.944619 25.319732 222.23956 -234.03363 0 23600 -234.03555 -234.03555 -18.972124 -42.250755 -0.65366928 -14.011947 -234.03555 0 23640 -234.03658 -234.03658 9.8280008 -0.7956713 8.3061352 21.973539 -234.03658 0 Loop time of 0.080322 on 1 procs for 51 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.033626743 -234.036578934 -234.036578934 Force two-norm initial, final = 0.507343 0.0526633 Force max component initial, final = 0.48866 0.0483068 Final line search alpha, max atom move = 3.65628e-06 1.76623e-07 Iterations, force evaluations = 51 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053788 | 0.053788 | 0.053788 | 0.0 | 66.97 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 22.80 Comm | 0.0028663 | 0.0028663 | 0.0028663 | 0.0 | 3.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.08 Other | | 0.005263 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 23640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23640 -234.00062 -234.00062 75.063746 -19.461328 24.905747 219.74682 -234.00062 0 23687 -234.00296 -234.00296 -4.5891412 -9.8220151 -6.0273591 2.0819504 -234.00296 0 Loop time of 0.072299 on 1 procs for 47 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00061863 -234.002956944 -234.002956944 Force two-norm initial, final = 0.496959 0.027779 Force max component initial, final = 0.483279 0.0216101 Final line search alpha, max atom move = 1.31275e-05 2.83685e-07 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048766 | 0.048766 | 0.048766 | 0.0 | 67.45 Neigh | 0.015632 | 0.015632 | 0.015632 | 0.0 | 21.62 Comm | 0.0025833 | 0.0025833 | 0.0025833 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.79 Other | | 0.004745 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 23687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23687 -233.97342 -233.97342 52.663646 -26.129005 12.075826 172.04412 -233.97342 0 23700 -233.97444 -233.97444 -87.115841 -65.711881 -132.96553 -62.670115 -233.97444 0 23714 -233.97462 -233.97462 6.6405077 2.8413285 6.2362321 10.843962 -233.97462 0 Loop time of 0.057508 on 1 procs for 27 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.973422203 -233.97461984 -233.97461984 Force two-norm initial, final = 0.391811 0.0327152 Force max component initial, final = 0.378462 0.0238498 Final line search alpha, max atom move = 1.03086e-05 2.45858e-07 Iterations, force evaluations = 27 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039106 | 0.039106 | 0.039106 | 0.0 | 68.00 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 21.13 Comm | 0.0020225 | 0.0020225 | 0.0020225 | 0.0 | 3.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.004161 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 23714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23714 -233.95105 -233.95105 50.500354 -18.215052 23.498572 146.21754 -233.95105 0 23769 -233.95255 -233.95255 0.74797932 -1.0084466 -3.9542059 7.2065904 -233.95255 0 Loop time of 0.0876741 on 1 procs for 55 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 = -233.951052341 -233.952548347 -233.952548347 Force two-norm initial, final = 0.336356 0.0203344 Force max component initial, final = 0.321697 0.015854 Final line search alpha, max atom move = 1.92491e-05 3.05176e-07 Iterations, force evaluations = 55 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05526 | 0.05526 | 0.05526 | 0.0 | 63.03 Neigh | 0.023777 | 0.023777 | 0.023777 | 0.0 | 27.12 Comm | 0.0032532 | 0.0032532 | 0.0032532 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.08 Other | | 0.005314 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23769 -233.93527 -233.93527 28.723747 -25.895798 10.194711 101.87233 -233.93527 0 23800 -233.93579 -233.93579 -3.9507776 -2.242335 -6.9895158 -2.6204821 -233.93579 0 23833 -233.93611 -233.93611 3.6395066 4.6075675 1.7947229 4.5162296 -233.93611 0 Loop time of 0.171469 on 1 procs for 64 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.935273905 -233.936106877 -233.936106877 Force two-norm initial, final = 0.236085 0.0160175 Force max component initial, final = 0.224169 0.0101412 Final line search alpha, max atom move = 4.44228e-05 4.50499e-07 Iterations, force evaluations = 64 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13253 | 0.13253 | 0.13253 | 0.0 | 77.29 Neigh | 0.020399 | 0.020399 | 0.020399 | 0.0 | 11.90 Comm | 0.011503 | 0.011503 | 0.011503 | 0.0 | 6.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Other | | 0.006948 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 56 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 : 23833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23833 -233.92461 -233.92461 18.969201 -18.013034 11.521698 63.39894 -233.92461 0 23854 -233.92477 -233.92477 3.8916239 3.3651732 4.1961083 4.1135902 -233.92477 0 Loop time of 0.088407 on 1 procs for 21 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.924611987 -233.924773587 -233.924773587 Force two-norm initial, final = 0.149832 0.0178789 Force max component initial, final = 0.139521 0.00923463 Final line search alpha, max atom move = 3.05176e-05 2.81818e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062304 | 0.062304 | 0.062304 | 0.0 | 70.47 Neigh | 0.02141 | 0.02141 | 0.02141 | 0.0 | 24.22 Comm | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.05 Other | | 0.003041 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23854 -233.91897 -233.91897 10.629367 -9.6579332 8.8991269 32.646907 -233.91897 0 23855 -233.91897 -233.91897 10.629367 -9.6579332 8.8991269 32.646907 -233.91897 0 Loop time of 0.0321901 on 1 procs for 1 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.91897353 -233.91897353 -233.91897353 Force two-norm initial, final = 0.0799332 0.0799332 Force max component initial, final = 0.0718492 0.0718492 Final line search alpha, max atom move = 1.06186e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016648 | 0.016648 | 0.016648 | 0.0 | 51.72 Neigh | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 3.00 Comm | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.01395 | | | 43.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 23855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23855 -233.91904 -233.91904 11.380277 -8.295964 8.3797201 34.057075 -233.91904 0 23856 -233.91904 -233.91904 11.380277 -8.295964 8.3797201 34.057075 -233.91904 0 Loop time of 0.0440819 on 1 procs for 1 steps with 116 atoms 36.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.919040849 -233.919040849 -233.919040849 Force two-norm initial, final = 0.0818365 0.0818365 Force max component initial, final = 0.0749527 0.0749527 Final line search alpha, max atom move = 1.01789e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013458 | 0.013458 | 0.013458 | 0.0 | 30.53 Neigh | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 2.21 Comm | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.04 Other | | 0.02914 | | | 66.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 23856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23856 -233.92496 -233.92496 6.0690327 7.3499415 2.6107932 8.2463634 -233.92496 0 23857 -233.92496 -233.92496 6.0690327 7.3499415 2.6107932 8.2463634 -233.92496 0 Loop time of 0.0111892 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.924958768 -233.924958768 -233.924958768 Force two-norm initial, final = 0.0271504 0.0271504 Force max component initial, final = 0.0181486 0.0181486 Final line search alpha, max atom move = 1.68154e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0094543 | 0.0094543 | 0.0094543 | 0.0 | 84.49 Neigh | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 5.78 Comm | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.10 Other | | 0.000773 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 23857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23857 -233.9363 -233.9363 -7.6364305 32.319889 -8.138953 -47.090227 -233.9363 0 23859 -233.93631 -233.93631 21.155681 30.332498 16.580087 16.554457 -233.93631 0 Loop time of 0.0318482 on 1 procs for 2 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.936296727 -233.936312626 -233.936312626 Force two-norm initial, final = 0.128311 0.086294 Force max component initial, final = 0.103636 0.066745 Final line search alpha, max atom move = 1.58807e-06 1.05996e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029167 | 0.029167 | 0.029167 | 0.0 | 91.58 Neigh | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 3.09 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.04 Other | | 0.00121 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 23859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23859 -233.95244 -233.95244 -3.6680648 56.920553 1.5779975 -69.502745 -233.95244 0 23887 -233.95305 -233.95305 7.763362 5.4318995 4.4718632 13.386323 -233.95305 0 Loop time of 0.117203 on 1 procs for 28 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.9524369 -233.953045875 -233.953045875 Force two-norm initial, final = 0.205187 0.0338755 Force max component initial, final = 0.152951 0.0294623 Final line search alpha, max atom move = 7.50524e-06 2.21122e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084411 | 0.084411 | 0.084411 | 0.0 | 72.02 Neigh | 0.011089 | 0.011089 | 0.011089 | 0.0 | 9.46 Comm | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.04 Other | | 0.01977 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 23887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23887 -233.97434 -233.97434 -32.101743 27.132489 -13.84905 -109.58867 -233.97434 0 23899 -233.97483 -233.97483 -7.0607389 -17.337975 -6.6405216 2.7962803 -233.97483 0 Loop time of 0.0569599 on 1 procs for 12 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.974343286 -233.974832102 -233.974832102 Force two-norm initial, final = 0.255923 0.0448004 Force max component initial, final = 0.241149 0.0381409 Final line search alpha, max atom move = 3.34649e-06 1.27638e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049225 | 0.049225 | 0.049225 | 0.0 | 86.42 Neigh | 0.0049131 | 0.0049131 | 0.0049131 | 0.0 | 8.63 Comm | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.00184 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 15 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 : 23899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23899 -234.00056 -234.00056 -60.44414 -3.0742983 -26.197076 -152.06104 -234.00056 0 23900 -234.00061 -234.00061 43.90972 80.206594 63.814664 -12.292096 -234.00061 0 23926 -234.00215 -234.00215 30.350179 23.566878 47.070681 20.412977 -234.00215 0 Loop time of 0.122643 on 1 procs for 27 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.000562334 -234.002151905 -234.002151905 Force two-norm initial, final = 0.348793 0.127361 Force max component initial, final = 0.334579 0.103551 Final line search alpha, max atom move = 3.96986e-07 4.11083e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095662 | 0.095662 | 0.095662 | 0.0 | 78.00 Neigh | 0.020869 | 0.020869 | 0.020869 | 0.0 | 17.02 Comm | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 1.67 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Other | | 0.003996 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23926 -234.03334 -234.03334 -32.957286 36.517012 28.623974 -164.01284 -234.03334 0 23953 -234.03513 -234.03513 7.4902351 4.5658049 2.850282 15.054618 -234.03513 0 Loop time of 0.0908198 on 1 procs for 27 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.033338887 -234.035132792 -234.035132792 Force two-norm initial, final = 0.381096 0.0387156 Force max component initial, final = 0.360775 0.033125 Final line search alpha, max atom move = 7.67369e-06 2.54191e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06329 | 0.06329 | 0.06329 | 0.0 | 69.69 Neigh | 0.023146 | 0.023146 | 0.023146 | 0.0 | 25.49 Comm | 0.001538 | 0.001538 | 0.001538 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.05 Other | | 0.002804 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 23953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23953 -234.06951 -234.06951 -57.865335 21.741072 -13.061836 -182.27524 -234.06951 0 23981 -234.07178 -234.07178 -11.052541 -12.657085 -12.185393 -8.3151464 -234.07178 0 Loop time of 0.111622 on 1 procs for 28 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.069513738 -234.071777954 -234.071777954 Force two-norm initial, final = 0.416955 0.0509051 Force max component initial, final = 0.400886 0.0278264 Final line search alpha, max atom move = 5.85428e-06 1.62904e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076663 | 0.076663 | 0.076663 | 0.0 | 68.68 Neigh | 0.017057 | 0.017057 | 0.017057 | 0.0 | 15.28 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 12.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.05 Other | | 0.003732 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 23981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23981 -234.10827 -234.10827 -77.970267 7.6067069 -26.184613 -215.33289 -234.10827 0 24000 -234.10989 -234.10989 -16.516033 36.083396 -72.518126 -13.113369 -234.10989 0 24021 -234.11111 -234.11111 -0.025773671 4.9188615 -17.026099 12.029917 -234.11111 0 Loop time of 0.119414 on 1 procs for 40 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.108274504 -234.111114255 -234.111114255 Force two-norm initial, final = 0.484683 0.0584991 Force max component initial, final = 0.473506 0.0374277 Final line search alpha, max atom move = 2.01019e-06 7.52369e-08 Iterations, force evaluations = 40 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071947 | 0.071947 | 0.071947 | 0.0 | 60.25 Neigh | 0.018784 | 0.018784 | 0.018784 | 0.0 | 15.73 Comm | 0.0028884 | 0.0028884 | 0.0028884 | 0.0 | 2.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.07 Other | | 0.02569 | | | 21.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 43 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 : 24021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24021 -234.1474 -234.1474 -70.803948 17.650335 -30.665664 -199.39652 -234.1474 0 24042 -234.14956 -234.14956 -18.647745 -34.294177 -24.593698 2.9446391 -234.14956 0 Loop time of 0.046102 on 1 procs for 21 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.147397886 -234.149563897 -234.149563897 Force two-norm initial, final = 0.453435 0.0963091 Force max component initial, final = 0.438356 0.0753541 Final line search alpha, max atom move = 1.09706e-06 8.26678e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035106 | 0.035106 | 0.035106 | 0.0 | 76.15 Neigh | 0.006042 | 0.006042 | 0.006042 | 0.0 | 13.11 Comm | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.10 Other | | 0.003461 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 24042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24042 -234.18234 -234.18234 -91.844645 -38.308072 -37.501986 -199.72388 -234.18234 0 24077 -234.18667 -234.18667 1.4796079 21.401385 -11.447457 -5.515104 -234.18667 0 Loop time of 0.0610499 on 1 procs for 35 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.182339495 -234.18666793 -234.18666793 Force two-norm initial, final = 0.466792 0.0647865 Force max component initial, final = 0.439004 0.0470259 Final line search alpha, max atom move = 1.62238e-06 7.62939e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039352 | 0.039352 | 0.039352 | 0.0 | 64.46 Neigh | 0.015591 | 0.015591 | 0.015591 | 0.0 | 25.54 Comm | 0.002347 | 0.002347 | 0.002347 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.003706 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 44 Dangerous builds = 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 : 24077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24077 -234.21526 -234.21526 -72.442486 -1.4421579 -21.664983 -194.22032 -234.21526 0 24100 -234.21824 -234.21824 -4.8098176 -1.5929666 18.779855 -31.616341 -234.21824 0 24174 -234.22137 -234.22137 10.011346 15.295547 18.98997 -4.2514807 -234.22137 0 Loop time of 0.163039 on 1 procs for 97 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.215256023 -234.221366946 -234.221366946 Force two-norm initial, final = 0.4446 0.0568416 Force max component initial, final = 0.42679 0.0417207 Final line search alpha, max atom move = 2.30671e-06 9.62375e-08 Iterations, force evaluations = 97 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10129 | 0.10129 | 0.10129 | 0.0 | 62.13 Neigh | 0.044761 | 0.044761 | 0.044761 | 0.0 | 27.45 Comm | 0.0061834 | 0.0061834 | 0.0061834 | 0.0 | 3.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.09 Other | | 0.01064 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 24174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24174 -234.2447 -234.2447 -58.786099 -23.862313 16.015866 -168.51185 -234.2447 0 24200 -234.24614 -234.24614 37.159801 25.907551 38.578214 46.993637 -234.24614 0 24222 -234.24635 -234.24635 1.1119411 3.7623407 1.8197715 -2.2462888 -234.24635 0 Loop time of 0.0642509 on 1 procs for 48 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244698743 -234.246348841 -234.246348841 Force two-norm initial, final = 0.385581 0.0147039 Force max component initial, final = 0.370201 0.00826328 Final line search alpha, max atom move = 3.05176e-05 2.52175e-07 Iterations, force evaluations = 48 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04344 | 0.04344 | 0.04344 | 0.0 | 67.61 Neigh | 0.014524 | 0.014524 | 0.014524 | 0.0 | 22.61 Comm | 0.0022407 | 0.0022407 | 0.0022407 | 0.0 | 3.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.003976 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 42 Dangerous builds = 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 : 24222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24222 -234.26019 -234.26019 -51.101571 -46.312738 10.84665 -117.83863 -234.26019 0 24245 -234.26085 -234.26085 0.81105205 -0.86235019 0.18369137 3.111815 -234.26085 0 Loop time of 0.064069 on 1 procs for 23 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260188091 -234.260845591 -234.260845591 Force two-norm initial, final = 0.283196 0.0181786 Force max component initial, final = 0.258834 0.00683613 Final line search alpha, max atom move = 3.05176e-05 2.08622e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047732 | 0.047732 | 0.047732 | 0.0 | 74.50 Neigh | 0.011311 | 0.011311 | 0.011311 | 0.0 | 17.65 Comm | 0.0017111 | 0.0017111 | 0.0017111 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.003272 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24245 -234.26296 -234.26296 -27.763138 -55.989962 23.277519 -50.576972 -234.26296 0 24256 -234.26319 -234.26319 7.2211959 15.017689 -2.3963861 9.0422846 -234.26319 0 Loop time of 0.0647268 on 1 procs for 11 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262959083 -234.263187811 -234.263187811 Force two-norm initial, final = 0.177023 0.0410621 Force max component initial, final = 0.122966 0.0329857 Final line search alpha, max atom move = 4.57644e-06 1.50957e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056303 | 0.056303 | 0.056303 | 0.0 | 86.99 Neigh | 0.0049112 | 0.0049112 | 0.0049112 | 0.0 | 7.59 Comm | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.06 Other | | 0.002405 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 24256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24256 -234.2539 -234.2539 3.5151682 -42.030735 33.836451 18.739789 -234.2539 0 24266 -234.25399 -234.25399 11.884671 9.3889179 15.84913 10.415965 -234.25399 0 Loop time of 0.0447569 on 1 procs for 10 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253897061 -234.253986056 -234.253986056 Force two-norm initial, final = 0.126684 0.0476971 Force max component initial, final = 0.0923009 0.0348003 Final line search alpha, max atom move = 3.44177e-06 1.19774e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041454 | 0.041454 | 0.041454 | 0.0 | 92.62 Neigh | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 2.25 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.001688 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 24266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24266 -234.23548 -234.23548 30.554292 -45.720418 61.298479 76.084816 -234.23548 0 24277 -234.23572 -234.23572 0.16439124 1.4361361 -1.6073394 0.66437699 -234.23572 0 Loop time of 0.071661 on 1 procs for 11 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235482977 -234.235716694 -234.235716694 Force two-norm initial, final = 0.239194 0.0128152 Force max component initial, final = 0.167082 0.00352926 Final line search alpha, max atom move = 6.10352e-05 2.15409e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061873 | 0.061873 | 0.061873 | 0.0 | 86.34 Neigh | 0.0057149 | 0.0057149 | 0.0057149 | 0.0 | 7.97 Comm | 0.001178 | 0.001178 | 0.001178 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.002858 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 24277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24277 -234.21155 -234.21155 36.91917 -47.415845 48.496543 109.67681 -234.21155 0 24300 -234.21222 -234.21222 29.413458 32.429174 22.61382 33.197379 -234.21222 0 24322 -234.21231 -234.21231 2.8138578 4.271386 0.91897899 3.2512083 -234.21231 0 Loop time of 0.157637 on 1 procs for 45 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.211553558 -234.212314687 -234.212314687 Force two-norm initial, final = 0.28835 0.0138809 Force max component initial, final = 0.240868 0.00938429 Final line search alpha, max atom move = 6.10352e-05 5.72772e-07 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077441 | 0.077441 | 0.077441 | 0.0 | 49.13 Neigh | 0.071792 | 0.071792 | 0.071792 | 0.0 | 45.54 Comm | 0.0029049 | 0.0029049 | 0.0029049 | 0.0 | 1.84 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.05 Other | | 0.005404 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24322 -234.18681 -234.18681 52.392278 -32.831537 51.010169 138.9982 -234.18681 0 24348 -234.18766 -234.18766 1.273772 4.8223373 -5.5746112 4.57359 -234.18766 0 Loop time of 0.137725 on 1 procs for 26 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.186805333 -234.187664202 -234.187664202 Force two-norm initial, final = 0.339746 0.0226441 Force max component initial, final = 0.305291 0.0122443 Final line search alpha, max atom move = 1.52588e-05 1.86833e-07 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085233 | 0.085233 | 0.085233 | 0.0 | 61.89 Neigh | 0.046352 | 0.046352 | 0.046352 | 0.0 | 33.66 Comm | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.04 Other | | 0.003972 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24348 -234.16412 -234.16412 57.742179 -20.337705 41.471706 152.09254 -234.16412 0 24373 -234.16535 -234.16535 7.42283 9.8206707 6.0004392 6.4473803 -234.16535 0 Loop time of 0.121005 on 1 procs for 25 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164117761 -234.165347672 -234.165347672 Force two-norm initial, final = 0.358117 0.0341245 Force max component initial, final = 0.334097 0.0215802 Final line search alpha, max atom move = 7.39718e-06 1.59633e-07 Iterations, force evaluations = 25 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10432 | 0.10432 | 0.10432 | 0.0 | 86.21 Neigh | 0.0098567 | 0.0098567 | 0.0098567 | 0.0 | 8.15 Comm | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.05 Other | | 0.004706 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 24373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24373 -234.1464 -234.1464 64.665772 -4.2511871 47.239619 151.00888 -234.1464 0 24392 -234.14772 -234.14772 7.9337558 3.9606406 12.544094 7.2965326 -234.14772 0 Loop time of 0.083174 on 1 procs for 19 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.146403376 -234.147720493 -234.147720493 Force two-norm initial, final = 0.355297 0.0394713 Force max component initial, final = 0.331764 0.0275643 Final line search alpha, max atom move = 4.96159e-06 1.36763e-07 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071589 | 0.071589 | 0.071589 | 0.0 | 86.07 Neigh | 0.0073886 | 0.0073886 | 0.0073886 | 0.0 | 8.88 Comm | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.05 Other | | 0.00281 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24392 -234.13438 -234.13438 61.467781 0.65500695 46.43592 137.31242 -234.13438 0 24400 -234.13518 -234.13518 60.29321 86.96817 -15.218703 109.13016 -234.13518 0 24409 -234.13561 -234.13561 -15.21547 -21.109639 -3.9798359 -20.556935 -234.13561 0 Loop time of 0.0414789 on 1 procs for 17 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.134377671 -234.13561447 -234.13561447 Force two-norm initial, final = 0.325453 0.0693672 Force max component initial, final = 0.301721 0.0463976 Final line search alpha, max atom move = 1.71574e-06 7.9606e-08 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028767 | 0.028767 | 0.028767 | 0.0 | 69.35 Neigh | 0.0081291 | 0.0081291 | 0.0081291 | 0.0 | 19.60 Comm | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 3.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003053 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24409 -234.12767 -234.12767 30.596637 -15.300865 21.428239 85.662538 -234.12767 0 24436 -234.1287 -234.1287 14.912956 18.335686 14.432886 11.970298 -234.1287 0 Loop time of 0.0688951 on 1 procs for 27 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127670834 -234.128701867 -234.128701867 Force two-norm initial, final = 0.205229 0.0619667 Force max component initial, final = 0.188267 0.0403046 Final line search alpha, max atom move = 1.91941e-06 7.73611e-08 Iterations, force evaluations = 27 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047391 | 0.047391 | 0.047391 | 0.0 | 68.79 Neigh | 0.014111 | 0.014111 | 0.014111 | 0.0 | 20.48 Comm | 0.0023963 | 0.0023963 | 0.0023963 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.004933 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 24436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24436 -234.12509 -234.12509 47.771271 27.630205 30.339283 85.344324 -234.12509 0 24472 -234.1266 -234.1266 7.8358945 8.1413054 8.4277681 6.9386101 -234.1266 0 Loop time of 0.064306 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125092282 -234.12660128 -234.12660128 Force two-norm initial, final = 0.211936 0.0336996 Force max component initial, final = 0.187578 0.0185262 Final line search alpha, max atom move = 6.26481e-06 1.16063e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039772 | 0.039772 | 0.039772 | 0.0 | 61.85 Neigh | 0.018298 | 0.018298 | 0.018298 | 0.0 | 28.45 Comm | 0.002434 | 0.002434 | 0.002434 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.003752 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 48 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 : 24472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24472 -234.12606 -234.12606 22.88614 13.932812 14.43495 40.290658 -234.12606 0 24473 -234.12606 -234.12606 22.88614 13.932812 14.43495 40.290658 -234.12606 0 Loop time of 0.014998 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.126061885 -234.126061885 -234.126061885 Force two-norm initial, final = 0.10085 0.10085 Force max component initial, final = 0.0885647 0.0885647 Final line search alpha, max atom move = 8.61448e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01284 | 0.01284 | 0.01284 | 0.0 | 85.61 Neigh | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 4.41 Comm | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.14 Other | | 0.001096 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 24473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24473 -234.12742 -234.12742 20.57448 14.324489 11.107704 36.291248 -234.12742 0 24474 -234.12742 -234.12742 20.57448 14.324489 11.107704 36.291248 -234.12742 0 Loop time of 0.0153091 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127420326 -234.127420326 -234.127420326 Force two-norm initial, final = 0.090766 0.090766 Force max component initial, final = 0.0797734 0.0797734 Final line search alpha, max atom move = 9.56383e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013034 | 0.013034 | 0.013034 | 0.0 | 85.14 Neigh | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 4.33 Comm | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001179 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 24474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24474 -234.13103 -234.13103 2.6669679 12.211546 -1.0951882 -3.1154543 -234.13103 0 24500 -234.13119 -234.13119 9.8246098 -7.3526739 24.063632 12.762871 -234.13119 0 24502 -234.13119 -234.13119 4.1049557 -7.701885 19.004322 1.0124297 -234.13119 0 Loop time of 0.0469329 on 1 procs for 28 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.131027569 -234.131190124 -234.131190124 Force two-norm initial, final = 0.0372827 0.0494229 Force max component initial, final = 0.0268428 0.041777 Final line search alpha, max atom move = 3.65244e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031821 | 0.031821 | 0.031821 | 0.0 | 67.80 Neigh | 0.01047 | 0.01047 | 0.01047 | 0.0 | 22.31 Comm | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 3.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.002929 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 24502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24502 -234.13819 -234.13819 -26.001366 -6.9159411 -1.5355564 -69.5526 -234.13819 0 24527 -234.13842 -234.13842 9.2481435 2.8187806 11.318929 13.606721 -234.13842 0 Loop time of 0.0489452 on 1 procs for 25 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.138191996 -234.138417326 -234.138417326 Force two-norm initial, final = 0.155944 0.0408221 Force max component initial, final = 0.152884 0.0299116 Final line search alpha, max atom move = 3.76941e-06 1.12749e-07 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033242 | 0.033242 | 0.033242 | 0.0 | 67.92 Neigh | 0.010706 | 0.010706 | 0.010706 | 0.0 | 21.87 Comm | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003237 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 24527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24527 -234.14952 -234.14952 -28.535156 10.458785 -16.107729 -79.956524 -234.14952 0 24565 -234.15015 -234.15015 11.965932 10.016256 12.325018 13.556523 -234.15015 0 Loop time of 0.0741539 on 1 procs for 38 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.14951691 -234.150152373 -234.150152373 Force two-norm initial, final = 0.188936 0.0468314 Force max component initial, final = 0.175737 0.0297978 Final line search alpha, max atom move = 4.8055e-06 1.43194e-07 Iterations, force evaluations = 38 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049841 | 0.049841 | 0.049841 | 0.0 | 67.21 Neigh | 0.016424 | 0.016424 | 0.016424 | 0.0 | 22.15 Comm | 0.0025983 | 0.0025983 | 0.0025983 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.09 Other | | 0.005225 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 24565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24565 -234.16615 -234.16615 -31.969433 24.483649 -21.894243 -98.497707 -234.16615 0 24578 -234.16666 -234.16666 5.5639963 5.5534749 -4.4292994 15.567814 -234.16666 0 Loop time of 0.0630591 on 1 procs for 13 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.166151692 -234.166658845 -234.166658845 Force two-norm initial, final = 0.234094 0.0416522 Force max component initial, final = 0.216461 0.0342178 Final line search alpha, max atom move = 6.66082e-06 2.27919e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054327 | 0.054327 | 0.054327 | 0.0 | 86.15 Neigh | 0.0048959 | 0.0048959 | 0.0048959 | 0.0 | 7.76 Comm | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.05 Other | | 0.002689 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 11 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 : 24578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24578 -234.18638 -234.18638 -40.570586 26.145984 -43.474059 -104.38368 -234.18638 0 24600 -234.18772 -234.18772 -0.36557129 9.0181173 -11.031322 0.91649062 -234.18772 0 24622 -234.18785 -234.18785 1.3041059 -6.0665754 4.4405404 5.5383526 -234.18785 0 Loop time of 0.162921 on 1 procs for 44 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.186382216 -234.18784688 -234.18784688 Force two-norm initial, final = 0.263504 0.0220645 Force max component initial, final = 0.229371 0.0133261 Final line search alpha, max atom move = 2.18512e-05 2.91192e-07 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13035 | 0.13035 | 0.13035 | 0.0 | 80.01 Neigh | 0.024761 | 0.024761 | 0.024761 | 0.0 | 15.20 Comm | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 1.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Other | | 0.005293 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 32 Dangerous builds = 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 : 24622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24622 -234.21024 -234.21024 -42.659886 23.712105 -38.891419 -112.80034 -234.21024 0 24639 -234.21107 -234.21107 4.5142218 -0.35211645 0.91170973 12.983072 -234.21107 0 Loop time of 0.058079 on 1 procs for 17 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21024253 -234.211069006 -234.211069006 Force two-norm initial, final = 0.274594 0.0381374 Force max component initial, final = 0.247832 0.0285291 Final line search alpha, max atom move = 4.93556e-06 1.40807e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046976 | 0.046976 | 0.046976 | 0.0 | 80.88 Neigh | 0.0063641 | 0.0063641 | 0.0063641 | 0.0 | 10.96 Comm | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.07 Other | | 0.003264 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 13 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 : 24639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24639 -234.23306 -234.23306 -30.897199 40.020367 -43.556538 -89.155425 -234.23306 0 24675 -234.23385 -234.23385 13.161895 17.124724 11.047406 11.313554 -234.23385 0 Loop time of 0.0667269 on 1 procs for 36 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23306149 -234.233849794 -234.233849794 Force two-norm initial, final = 0.238458 0.0565602 Force max component initial, final = 0.195855 0.0376065 Final line search alpha, max atom move = 2.46685e-06 9.27697e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047325 | 0.047325 | 0.047325 | 0.0 | 70.92 Neigh | 0.012296 | 0.012296 | 0.012296 | 0.0 | 18.43 Comm | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.004772 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 24675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24675 -234.25164 -234.25164 -8.2993209 65.660417 -30.875252 -59.683127 -234.25164 0 24678 -234.25167 -234.25167 30.822132 39.326833 19.13678 34.002783 -234.25167 0 Loop time of 0.0186379 on 1 procs for 3 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251639327 -234.251674903 -234.251674903 Force two-norm initial, final = 0.209174 0.126359 Force max component initial, final = 0.144224 0.0863539 Final line search alpha, max atom move = 4.41751e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015148 | 0.015148 | 0.015148 | 0.0 | 81.28 Neigh | 0.001662 | 0.001662 | 0.001662 | 0.0 | 8.92 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.00128 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24678 -234.26095 -234.26095 27.982823 88.547493 -14.17704 9.5780163 -234.26095 0 24682 -234.26097 -234.26097 16.055079 21.748645 9.5292391 16.887354 -234.26097 0 Loop time of 0.0197229 on 1 procs for 4 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260953821 -234.260968964 -234.260968964 Force two-norm initial, final = 0.202657 0.0769164 Force max component initial, final = 0.194478 0.0477564 Final line search alpha, max atom move = 1.59756e-06 7.62939e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016727 | 0.016727 | 0.016727 | 0.0 | 84.81 Neigh | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 4.81 Comm | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001495 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 24682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24682 -234.25949 -234.25949 35.342497 70.086056 -12.010436 47.951871 -234.25949 0 24700 -234.25968 -234.25968 0.68955219 5.2548073 -1.8123381 -1.3738127 -234.25968 0 Loop time of 0.0375459 on 1 procs for 18 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25948976 -234.259679692 -234.259679692 Force two-norm initial, final = 0.190475 0.0176817 Force max component initial, final = 0.153935 0.0115404 Final line search alpha, max atom move = 3.05176e-05 3.52185e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024116 | 0.024116 | 0.024116 | 0.0 | 64.23 Neigh | 0.0096896 | 0.0096896 | 0.0096896 | 0.0 | 25.81 Comm | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002334 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 22 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 : 24700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24700 -234.24589 -234.24589 43.053093 49.651667 -10.706317 90.21393 -234.24589 0 24722 -234.2463 -234.2463 5.0898402 -4.6381173 7.7973394 12.110298 -234.2463 0 Loop time of 0.046221 on 1 procs for 22 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245894262 -234.246295467 -234.246295467 Force two-norm initial, final = 0.231755 0.0342402 Force max component initial, final = 0.198159 0.0265992 Final line search alpha, max atom move = 5.9741e-06 1.58906e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031638 | 0.031638 | 0.031638 | 0.0 | 68.45 Neigh | 0.0096943 | 0.0096943 | 0.0096943 | 0.0 | 20.97 Comm | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003222 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 22 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 : 24722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24722 -234.22097 -234.22097 66.346755 29.254631 10.456277 159.32936 -234.22097 0 24747 -234.22228 -234.22228 6.456091 12.195756 3.9374872 3.2350299 -234.22228 0 Loop time of 0.0401089 on 1 procs for 25 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22096837 -234.222277621 -234.222277621 Force two-norm initial, final = 0.365882 0.0312011 Force max component initial, final = 0.350006 0.0267982 Final line search alpha, max atom move = 1.17655e-05 3.15293e-07 Iterations, force evaluations = 25 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027414 | 0.027414 | 0.027414 | 0.0 | 68.35 Neigh | 0.0085638 | 0.0085638 | 0.0085638 | 0.0 | 21.35 Comm | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.002649 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24747 -234.18798 -234.18798 78.805695 29.584912 14.223111 192.60906 -234.18798 0 24770 -234.19016 -234.19016 8.4060535 11.501742 8.5167999 5.1996187 -234.19016 0 Loop time of 0.0418129 on 1 procs for 23 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.187980229 -234.190160364 -234.190160364 Force two-norm initial, final = 0.442455 0.035661 Force max component initial, final = 0.423178 0.0252784 Final line search alpha, max atom move = 6.0363e-06 1.52588e-07 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032119 | 0.032119 | 0.032119 | 0.0 | 76.82 Neigh | 0.0050297 | 0.0050297 | 0.0050297 | 0.0 | 12.03 Comm | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.11 Other | | 0.003262 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 14 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 : 24770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24770 -234.15039 -234.15039 83.191683 9.5481652 22.231092 217.79579 -234.15039 0 24781 -234.15212 -234.15212 10.450493 16.837068 15.881835 -1.3674253 -234.15212 0 Loop time of 0.0312431 on 1 procs for 11 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.150394165 -234.152116678 -234.152116678 Force two-norm initial, final = 0.493082 0.0673268 Force max component initial, final = 0.478604 0.0370149 Final line search alpha, max atom move = 1.91115e-06 7.07412e-08 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02189 | 0.02189 | 0.02189 | 0.0 | 70.06 Neigh | 0.0060484 | 0.0060484 | 0.0060484 | 0.0 | 19.36 Comm | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002178 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 14 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 : 24781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24781 -234.10911 -234.10911 82.739953 -2.9176898 29.813667 221.32388 -234.10911 0 24798 -234.11176 -234.11176 -10.243268 0.94547173 -9.7239937 -21.951283 -234.11176 0 Loop time of 0.03934 on 1 procs for 17 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.109105568 -234.111755007 -234.111755007 Force two-norm initial, final = 0.500859 0.0606084 Force max component initial, final = 0.486454 0.0482348 Final line search alpha, max atom move = 3.58615e-06 1.72977e-07 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02846 | 0.02846 | 0.02846 | 0.0 | 72.34 Neigh | 0.0066557 | 0.0066557 | 0.0066557 | 0.0 | 16.92 Comm | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002895 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24798 -234.0675 -234.0675 59.454113 -28.825838 3.9427582 203.24542 -234.0675 0 24800 -234.06765 -234.06765 -17.970711 -9.9854329 -5.2115626 -38.715139 -234.06765 0 24848 -234.07273 -234.07273 8.7957209 5.2710591 6.478654 14.63745 -234.07273 0 Loop time of 0.0857232 on 1 procs for 50 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.067501617 -234.072725483 -234.072725483 Force two-norm initial, final = 0.467315 0.0407664 Force max component initial, final = 0.446826 0.0321741 Final line search alpha, max atom move = 6.82878e-06 2.1971e-07 Iterations, force evaluations = 50 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058507 | 0.058507 | 0.058507 | 0.0 | 68.25 Neigh | 0.019238 | 0.019238 | 0.019238 | 0.0 | 22.44 Comm | 0.0032749 | 0.0032749 | 0.0032749 | 0.0 | 3.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.004622 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 58 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 : 24848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24848 -234.06013 -234.06013 32.37689 19.231569 -9.1343074 87.033409 -234.06013 0 24865 -234.0604 -234.0604 6.2176122 8.9418137 1.1024868 8.6085361 -234.0604 0 Loop time of 0.0409012 on 1 procs for 17 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060129625 -234.060402229 -234.060402229 Force two-norm initial, final = 0.199535 0.0306999 Force max component initial, final = 0.191372 0.0196632 Final line search alpha, max atom move = 8.71252e-06 1.71316e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025684 | 0.025684 | 0.025684 | 0.0 | 62.80 Neigh | 0.011334 | 0.011334 | 0.011334 | 0.0 | 27.71 Comm | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.002596 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 14 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 : 24865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24865 -234.01973 -234.01973 75.870788 -15.218942 15.245313 227.58599 -234.01973 0 24900 -234.02242 -234.02242 -30.688027 68.3559 -95.825536 -64.594444 -234.02242 0 24906 -234.02255 -234.02255 10.668484 15.863054 10.723664 5.4187339 -234.02255 0 Loop time of 0.068213 on 1 procs for 41 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.019725926 -234.02254742 -234.02254742 Force two-norm initial, final = 0.515445 0.0464604 Force max component initial, final = 0.500458 0.0348974 Final line search alpha, max atom move = 4.37247e-06 1.52588e-07 Iterations, force evaluations = 41 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046547 | 0.046547 | 0.046547 | 0.0 | 68.24 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 21.56 Comm | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 3.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.10 Other | | 0.004485 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 24906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24906 -233.98701 -233.98701 75.605994 -2.3829431 25.994563 203.20636 -233.98701 0 24981 -233.98983 -233.98983 3.6539681 4.1914152 5.8909403 0.87954878 -233.98983 0 Loop time of 0.121976 on 1 procs for 75 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.987014495 -233.989834624 -233.989834624 Force two-norm initial, final = 0.45928 0.0238486 Force max component initial, final = 0.446942 0.0129599 Final line search alpha, max atom move = 1.14222e-05 1.48031e-07 Iterations, force evaluations = 75 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075302 | 0.075302 | 0.075302 | 0.0 | 61.74 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 28.02 Comm | 0.0045624 | 0.0045624 | 0.0045624 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.09 Other | | 0.007814 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 80 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 : 24981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24981 -233.9603 -233.9603 59.248409 -13.510971 21.966016 169.29018 -233.9603 0 25000 -233.96148 -233.96148 -3.6192192 -7.4839761 -5.589656 2.2159744 -233.96148 0 25016 -233.96172 -233.96172 7.6350954 2.1584567 14.448121 6.2987089 -233.96172 0 Loop time of 0.062536 on 1 procs for 35 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.960304374 -233.961719917 -233.961719917 Force two-norm initial, final = 0.386285 0.0384871 Force max component initial, final = 0.372427 0.0317912 Final line search alpha, max atom move = 8.02092e-06 2.54995e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042035 | 0.042035 | 0.042035 | 0.0 | 67.22 Neigh | 0.013878 | 0.013878 | 0.013878 | 0.0 | 22.19 Comm | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 3.62 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.03 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004282 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 25016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25016 -233.93806 -233.93806 48.956016 -20.764684 29.247587 138.38515 -233.93806 0 25060 -233.93948 -233.93948 2.7379633 1.4793056 -3.0405818 9.7751659 -233.93948 0 Loop time of 0.140907 on 1 procs for 44 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.938060382 -233.939482825 -233.939482825 Force two-norm initial, final = 0.32218 0.0299913 Force max component initial, final = 0.304489 0.021507 Final line search alpha, max atom move = 1.0425e-05 2.24211e-07 Iterations, force evaluations = 44 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077513 | 0.077513 | 0.077513 | 0.0 | 55.01 Neigh | 0.044299 | 0.044299 | 0.044299 | 0.0 | 31.44 Comm | 0.0024581 | 0.0024581 | 0.0024581 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.05 Other | | 0.01657 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 25060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25060 -233.92195 -233.92195 28.81367 -24.505546 8.7032696 102.24329 -233.92195 0 25084 -233.92238 -233.92238 -5.0864317 -5.5874807 -10.052211 0.38039637 -233.92238 0 Loop time of 0.0911131 on 1 procs for 24 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.921951733 -233.922377155 -233.922377155 Force two-norm initial, final = 0.236824 0.0265084 Force max component initial, final = 0.225001 0.0221231 Final line search alpha, max atom move = 2.6647e-05 5.89513e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06171 | 0.06171 | 0.06171 | 0.0 | 67.73 Neigh | 0.024551 | 0.024551 | 0.024551 | 0.0 | 26.95 Comm | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Other | | 0.003186 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25084 -233.91051 -233.91051 9.4335658 -28.25247 -2.2772748 58.830442 -233.91051 0 25096 -233.91063 -233.91063 6.4092228 6.6636759 10.887112 1.67688 -233.91063 0 Loop time of 0.0768821 on 1 procs for 12 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.910505401 -233.910630907 -233.910630907 Force two-norm initial, final = 0.145943 0.0313038 Force max component initial, final = 0.129479 0.0239623 Final line search alpha, max atom move = 6.42365e-06 1.53926e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038069 | 0.038069 | 0.038069 | 0.0 | 49.52 Neigh | 0.035399 | 0.035399 | 0.035399 | 0.0 | 46.04 Comm | 0.001189 | 0.001189 | 0.001189 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Other | | 0.002194 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 25096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25096 -233.9047 -233.9047 12.830498 -5.7515828 14.388803 29.854273 -233.9047 0 25099 -233.9047 -233.9047 3.5421594 3.4037065 5.7380425 1.4847294 -233.9047 0 Loop time of 0.0354731 on 1 procs for 3 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.904701283 -233.904702629 -233.904702629 Force two-norm initial, final = 0.0755534 0.0212119 Force max component initial, final = 0.0657075 0.0126292 Final line search alpha, max atom move = 2.34868e-05 2.96619e-07 Iterations, force evaluations = 3 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029939 | 0.029939 | 0.029939 | 0.0 | 84.40 Neigh | 0.0029004 | 0.0029004 | 0.0029004 | 0.0 | 8.18 Comm | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.001872 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25099 -233.90495 -233.90495 3.8784761 5.2010832 4.8715353 1.5628097 -233.90495 0 25100 -233.90495 -233.90495 2.7289264 3.9583087 3.6473585 0.58111202 -233.90495 0 25101 -233.90495 -233.90495 2.7289264 3.9583087 3.6473585 0.58111202 -233.90495 0 Loop time of 0.0492032 on 1 procs for 2 steps with 116 atoms 32.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.904947244 -233.904947289 -233.904947289 Force two-norm initial, final = 0.0219275 0.0191052 Force max component initial, final = 0.0114475 0.00871221 Final line search alpha, max atom move = 3.05176e-05 2.65875e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047212 | 0.047212 | 0.047212 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.06 Other | | 0.0015 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 25101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25101 -233.91133 -233.91133 -3.1543658 19.731518 -1.5927334 -27.601882 -233.91133 0 25112 -233.91138 -233.91138 5.2571004 4.2147006 4.0868822 7.4697185 -233.91138 0 Loop time of 0.063242 on 1 procs for 11 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.911326046 -233.911380222 -233.911380222 Force two-norm initial, final = 0.0759802 0.0244088 Force max component initial, final = 0.0607516 0.0164418 Final line search alpha, max atom move = 1.8561e-05 3.05176e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038126 | 0.038126 | 0.038126 | 0.0 | 60.29 Neigh | 0.021213 | 0.021213 | 0.021213 | 0.0 | 33.54 Comm | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.06 Other | | 0.002699 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 25112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25112 -233.92342 -233.92342 -8.9748722 29.366159 -5.4770505 -50.813725 -233.92342 0 25131 -233.9235 -233.9235 8.9613762 12.513732 2.1325975 12.237799 -233.9235 0 Loop time of 0.0859599 on 1 procs for 19 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.923415195 -233.923504315 -233.923504315 Force two-norm initial, final = 0.131129 0.0395443 Force max component initial, final = 0.111838 0.0275378 Final line search alpha, max atom move = 4.72493e-06 1.30114e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045565 | 0.045565 | 0.045565 | 0.0 | 53.01 Neigh | 0.023903 | 0.023903 | 0.023903 | 0.0 | 27.81 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 15.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.05 Other | | 0.002874 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 25131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25131 -233.94055 -233.94055 -16.163528 39.87594 -11.158423 -77.208099 -233.94055 0 25141 -233.94085 -233.94085 1.4098554 -6.3794069 8.1691667 2.4398065 -233.94085 0 Loop time of 0.0573461 on 1 procs for 10 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.940554182 -233.940848001 -233.940848001 Force two-norm initial, final = 0.196865 0.0276994 Force max component initial, final = 0.169921 0.0179791 Final line search alpha, max atom move = 9.6382e-06 1.73287e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039438 | 0.039438 | 0.039438 | 0.0 | 68.77 Neigh | 0.0029659 | 0.0029659 | 0.0029659 | 0.0 | 5.17 Comm | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Other | | 0.01405 | | | 24.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 25141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25141 -233.96255 -233.96255 -37.293008 16.328621 -7.9767288 -120.23092 -233.96255 0 25157 -233.96319 -233.96319 9.030478 19.379573 3.6479699 4.0638907 -233.96319 0 Loop time of 0.0896909 on 1 procs for 16 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.962548698 -233.963194988 -233.963194988 Force two-norm initial, final = 0.273308 0.0495743 Force max component initial, final = 0.264589 0.0426387 Final line search alpha, max atom move = 3.57862e-06 1.52588e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060171 | 0.060171 | 0.060171 | 0.0 | 67.09 Neigh | 0.02501 | 0.02501 | 0.02501 | 0.0 | 27.88 Comm | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.002972 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 20 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 : 25157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25157 -233.98923 -233.98923 -43.227329 34.676601 -13.742411 -150.61618 -233.98923 0 25199 -233.99116 -233.99116 24.090309 9.891284 33.380491 28.999153 -233.99116 0 Loop time of 0.15751 on 1 procs for 42 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.989230887 -233.991158535 -233.991158535 Force two-norm initial, final = 0.349874 0.100381 Force max component initial, final = 0.331409 0.0734393 Final line search alpha, max atom move = 6.99187e-07 5.13478e-08 Iterations, force evaluations = 42 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076447 | 0.076447 | 0.076447 | 0.0 | 48.53 Neigh | 0.054087 | 0.054087 | 0.054087 | 0.0 | 34.34 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 14.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Other | | 0.004637 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 25199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25199 -234.02217 -234.02217 -38.596695 22.919796 16.519177 -155.22906 -234.02217 0 25200 -234.02225 -234.02225 66.680391 90.520569 86.706737 22.813865 -234.02225 0 25251 -234.02403 -234.02403 -0.81384748 -5.6106411 -7.1930593 10.362158 -234.02403 0 Loop time of 0.177143 on 1 procs for 52 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.022168452 -234.024027551 -234.024027551 Force two-norm initial, final = 0.357573 0.0323516 Force max component initial, final = 0.341482 0.0228006 Final line search alpha, max atom move = 7.86052e-06 1.79225e-07 Iterations, force evaluations = 52 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10068 | 0.10068 | 0.10068 | 0.0 | 56.84 Neigh | 0.050926 | 0.050926 | 0.050926 | 0.0 | 28.75 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 11.04 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Other | | 0.005881 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 25251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25251 -234.05877 -234.05877 -68.132089 10.970176 -22.370728 -192.99571 -234.05877 0 25293 -234.06119 -234.06119 -3.4299597 0.15056058 -8.7620712 -1.6783684 -234.06119 0 Loop time of 0.170535 on 1 procs for 42 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.058770306 -234.061193708 -234.061193708 Force two-norm initial, final = 0.4374 0.0231038 Force max component initial, final = 0.424495 0.0192677 Final line search alpha, max atom move = 2.06393e-05 3.97672e-07 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080292 | 0.080292 | 0.080292 | 0.0 | 47.08 Neigh | 0.082059 | 0.082059 | 0.082059 | 0.0 | 48.12 Comm | 0.0028207 | 0.0028207 | 0.0028207 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.05 Other | | 0.005286 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 40 Dangerous builds = 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 : 25293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25293 -234.09823 -234.09823 -74.02223 18.508879 -22.535179 -218.04039 -234.09823 0 25300 -234.09963 -234.09963 -23.710297 0.49398839 -92.816136 21.191256 -234.09963 0 25334 -234.10029 -234.10029 15.462663 20.034557 11.333466 15.019964 -234.10029 0 Loop time of 0.22893 on 1 procs for 41 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.098234755 -234.100287708 -234.100287708 Force two-norm initial, final = 0.493633 0.0628136 Force max component initial, final = 0.479474 0.0440344 Final line search alpha, max atom move = 0.0283869 0.00125 Iterations, force evaluations = 41 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13601 | 0.13601 | 0.13601 | 0.0 | 59.41 Neigh | 0.054363 | 0.054363 | 0.054363 | 0.0 | 23.75 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 8.76 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Other | | 0.01837 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 25334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25334 -234.13666 -234.13666 -59.024713 29.471406 -1.8268993 -204.71864 -234.13666 0 25363 -234.13956 -234.13956 12.019433 13.226934 23.761829 -0.93046344 -234.13956 0 Loop time of 0.089885 on 1 procs for 29 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.13666188 -234.139559547 -234.139559547 Force two-norm initial, final = 0.466786 0.0718138 Force max component initial, final = 0.450061 0.0522288 Final line search alpha, max atom move = 1.63528e-06 8.54088e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058757 | 0.058757 | 0.058757 | 0.0 | 65.37 Neigh | 0.013989 | 0.013989 | 0.013989 | 0.0 | 15.56 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.05 Other | | 0.0154 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 25363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25363 -234.17509 -234.17509 -68.80875 6.055868 11.388886 -223.871 -234.17509 0 25378 -234.17782 -234.17782 16.706441 18.49 19.943345 11.685977 -234.17782 0 Loop time of 0.067734 on 1 procs for 15 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175092154 -234.177821086 -234.177821086 Force two-norm initial, final = 0.499623 0.0783135 Force max component initial, final = 0.492049 0.0438189 Final line search alpha, max atom move = 1.27564e-06 5.58972e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037039 | 0.037039 | 0.037039 | 0.0 | 54.68 Neigh | 0.027077 | 0.027077 | 0.027077 | 0.0 | 39.98 Comm | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.04 Other | | 0.002362 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25378 -234.2101 -234.2101 -65.564073 -8.3513646 11.388771 -199.72962 -234.2101 0 25400 -234.2128 -234.2128 -9.6850739 -30.686861 7.5832074 -5.9515684 -234.2128 0 25459 -234.21553 -234.21553 -4.4678607 -2.0184607 -4.8168593 -6.5682619 -234.21553 0 Loop time of 0.267539 on 1 procs for 81 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.210095247 -234.21552824 -234.21552824 Force two-norm initial, final = 0.447972 0.0244545 Force max component initial, final = 0.438875 0.0144373 Final line search alpha, max atom move = 1.69499e-05 2.44711e-07 Iterations, force evaluations = 81 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14842 | 0.14842 | 0.14842 | 0.0 | 55.47 Neigh | 0.10635 | 0.10635 | 0.10635 | 0.0 | 39.75 Comm | 0.0048027 | 0.0048027 | 0.0048027 | 0.0 | 1.80 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Other | | 0.007843 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 87 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 : 25459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25459 -234.24191 -234.24191 -80.461612 -46.557175 -5.2772159 -189.55044 -234.24191 0 25500 -234.24405 -234.24405 -3.9492105 29.933128 -32.162037 -9.6187226 -234.24405 0 25553 -234.24494 -234.24494 2.5512772 -5.9272674 11.627788 1.9533108 -234.24494 0 Loop time of 0.257494 on 1 procs for 94 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241908418 -234.244937077 -234.244937077 Force two-norm initial, final = 0.439333 0.0299169 Force max component initial, final = 0.416423 0.0255369 Final line search alpha, max atom move = 1.19504e-05 3.05176e-07 Iterations, force evaluations = 94 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17152 | 0.17152 | 0.17152 | 0.0 | 66.61 Neigh | 0.05663 | 0.05663 | 0.05663 | 0.0 | 21.99 Comm | 0.0048804 | 0.0048804 | 0.0048804 | 0.0 | 1.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.05 Other | | 0.02432 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 86 Dangerous builds = 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 : 25553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25553 -234.26285 -234.26285 -58.190384 -63.107827 23.849164 -135.31249 -234.26285 0 25573 -234.26377 -234.26377 -1.0233749 -8.8722957 -0.050707196 5.8528781 -234.26377 0 Loop time of 0.0796239 on 1 procs for 20 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26284994 -234.263773917 -234.263773917 Force two-norm initial, final = 0.33895 0.0304402 Force max component initial, final = 0.297199 0.0194848 Final line search alpha, max atom move = 7.83113e-06 1.52588e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041328 | 0.041328 | 0.041328 | 0.0 | 51.90 Neigh | 0.034143 | 0.034143 | 0.034143 | 0.0 | 42.88 Comm | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.04 Other | | 0.00286 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 25573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25573 -234.27048 -234.27048 -38.259987 -72.648859 27.472206 -69.603309 -234.27048 0 25590 -234.27074 -234.27074 11.067773 13.042302 26.190246 -6.0292299 -234.27074 0 Loop time of 0.0853329 on 1 procs for 17 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270484525 -234.27073964 -234.27073964 Force two-norm initial, final = 0.230438 0.0677207 Force max component initial, final = 0.159541 0.0574991 Final line search alpha, max atom move = 1.37554e-06 7.90925e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047271 | 0.047271 | 0.047271 | 0.0 | 55.40 Neigh | 0.033921 | 0.033921 | 0.033921 | 0.0 | 39.75 Comm | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.03 Other | | 0.002599 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 30 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 : 25590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25590 -234.26573 -234.26573 0.097033752 -51.711288 67.531748 -15.529358 -234.26573 0 25593 -234.26578 -234.26578 6.1377476 12.883949 2.1963235 3.3329708 -234.26578 0 Loop time of 0.0233848 on 1 procs for 3 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265732194 -234.265784762 -234.265784762 Force two-norm initial, final = 0.190648 0.0342999 Force max component initial, final = 0.148286 0.0282979 Final line search alpha, max atom move = 7.52109e-06 2.12831e-07 Iterations, force evaluations = 3 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015412 | 0.015412 | 0.015412 | 0.0 | 65.91 Neigh | 0.0059409 | 0.0059409 | 0.0059409 | 0.0 | 25.41 Comm | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001446 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 25593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25593 -234.25107 -234.25107 19.800659 -47.805094 53.566735 53.640335 -234.25107 0 25600 -234.25129 -234.25129 -9.446603 -71.664296 -10.056183 53.38067 -234.25129 0 25602 -234.25133 -234.25133 28.364509 14.170326 35.394561 35.528641 -234.25133 0 Loop time of 0.0294142 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25106884 -234.25132927 -234.25132927 Force two-norm initial, final = 0.200524 0.114945 Force max component initial, final = 0.117782 0.0780053 Final line search alpha, max atom move = 6.95769e-07 5.42736e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020475 | 0.020475 | 0.020475 | 0.0 | 69.61 Neigh | 0.0058813 | 0.0058813 | 0.0058813 | 0.0 | 19.99 Comm | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 3.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002026 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 25602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25602 -234.23048 -234.23048 62.519968 -37.005305 91.864636 132.70057 -234.23048 0 25611 -234.23092 -234.23092 5.6362482 20.155413 2.2934434 -5.540112 -234.23092 0 Loop time of 0.020663 on 1 procs for 9 steps with 116 atoms 116.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.230477848 -234.230916948 -234.230916948 Force two-norm initial, final = 0.366681 0.0486099 Force max component initial, final = 0.291376 0.0442801 Final line search alpha, max atom move = 3.44597e-06 1.52588e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016089 | 0.016089 | 0.016089 | 0.0 | 77.86 Neigh | 0.0025868 | 0.0025868 | 0.0025868 | 0.0 | 12.52 Comm | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001346 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25611 -234.20795 -234.20795 54.766879 -18.02989 59.493712 122.83682 -234.20795 0 25623 -234.20867 -234.20867 12.463747 13.513409 15.127664 8.7501697 -234.20867 0 Loop time of 0.0341969 on 1 procs for 12 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.207945542 -234.208665268 -234.208665268 Force two-norm initial, final = 0.308659 0.0569283 Force max component initial, final = 0.269755 0.0332226 Final line search alpha, max atom move = 2.05443e-06 6.82536e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024628 | 0.024628 | 0.024628 | 0.0 | 72.02 Neigh | 0.0059648 | 0.0059648 | 0.0059648 | 0.0 | 17.44 Comm | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002436 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25623 -234.1874 -234.1874 69.847995 -10.748528 69.038458 151.25406 -234.1874 0 25640 -234.18832 -234.18832 10.727077 -2.6624884 23.549375 11.294343 -234.18832 0 Loop time of 0.0320919 on 1 procs for 17 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.187397641 -234.188322479 -234.188322479 Force two-norm initial, final = 0.370666 0.0637721 Force max component initial, final = 0.3322 0.0517293 Final line search alpha, max atom move = 2.94974e-06 1.52588e-07 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023451 | 0.023451 | 0.023451 | 0.0 | 73.08 Neigh | 0.005378 | 0.005378 | 0.005378 | 0.0 | 16.76 Comm | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002163 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 13 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 : 25640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25640 -234.17095 -234.17095 70.34432 -14.541946 71.571378 154.00353 -234.17095 0 25668 -234.17234 -234.17234 1.6359076 -9.7231979 7.5103088 7.1206119 -234.17234 0 Loop time of 0.0488181 on 1 procs for 28 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.170948128 -234.17233947 -234.17233947 Force two-norm initial, final = 0.379335 0.0366484 Force max component initial, final = 0.338292 0.0213657 Final line search alpha, max atom move = 7.14173e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035897 | 0.035897 | 0.035897 | 0.0 | 73.53 Neigh | 0.0077751 | 0.0077751 | 0.0077751 | 0.0 | 15.93 Comm | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003514 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 21 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 : 25668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25668 -234.1601 -234.1601 58.509797 -9.4007709 47.061791 137.86837 -234.1601 0 25680 -234.16079 -234.16079 19.6356 18.31425 17.083761 23.508789 -234.16079 0 Loop time of 0.0329709 on 1 procs for 12 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.160099688 -234.16079068 -234.16079068 Force two-norm initial, final = 0.325718 0.0834231 Force max component initial, final = 0.302904 0.0516425 Final line search alpha, max atom move = 1.05223e-06 5.43399e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024091 | 0.024091 | 0.024091 | 0.0 | 73.07 Neigh | 0.0053329 | 0.0053329 | 0.0053329 | 0.0 | 16.17 Comm | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.0024 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 25680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25680 -234.15352 -234.15352 69.290942 28.598617 46.727546 132.54666 -234.15352 0 25700 -234.15467 -234.15467 -47.078145 -76.595633 -26.122061 -38.516741 -234.15467 0 25726 -234.15524 -234.15524 22.087177 5.0805418 38.013485 23.167506 -234.15524 0 Loop time of 0.0694141 on 1 procs for 46 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.1535177 -234.155235302 -234.155235302 Force two-norm initial, final = 0.318122 0.0988915 Force max component initial, final = 0.291246 0.0835484 Final line search alpha, max atom move = 9.13171e-07 7.62939e-08 Iterations, force evaluations = 46 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04625 | 0.04625 | 0.04625 | 0.0 | 66.63 Neigh | 0.016223 | 0.016223 | 0.016223 | 0.0 | 23.37 Comm | 0.0025623 | 0.0025623 | 0.0025623 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.08 Other | | 0.004308 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 48 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 : 25726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25726 -234.15211 -234.15211 57.769741 18.144739 56.532084 98.6324 -234.15211 0 25728 -234.15211 -234.15211 33.483257 -2.9126385 32.786879 70.57553 -234.15211 0 Loop time of 0.0167181 on 1 procs for 2 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.152107533 -234.152111962 -234.152111962 Force two-norm initial, final = 0.25527 0.174487 Force max component initial, final = 0.216753 0.155099 Final line search alpha, max atom move = 2.45952e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01384 | 0.01384 | 0.01384 | 0.0 | 82.79 Neigh | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 7.56 Comm | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001126 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 25728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25728 -234.15139 -234.15139 51.071108 4.8995465 39.894844 108.41893 -234.15139 0 25747 -234.15184 -234.15184 4.3720622 3.32588 5.2460901 4.5442165 -234.15184 0 Loop time of 0.032146 on 1 procs for 19 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.151388748 -234.151841346 -234.151841346 Force two-norm initial, final = 0.258228 0.0206952 Force max component initial, final = 0.238272 0.0115307 Final line search alpha, max atom move = 1.52588e-05 1.75944e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024384 | 0.024384 | 0.024384 | 0.0 | 75.85 Neigh | 0.0044751 | 0.0044751 | 0.0044751 | 0.0 | 13.92 Comm | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002208 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25747 -234.15316 -234.15316 0.60421983 1.6672093 0.59693792 -0.45148772 -234.15316 0 25763 -234.15332 -234.15332 21.6474 30.441075 4.3192612 30.181863 -234.15332 0 Loop time of 0.039283 on 1 procs for 16 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.15316235 -234.153316882 -234.153316882 Force two-norm initial, final = 0.0130873 0.0950933 Force max component initial, final = 0.00366446 0.0669087 Final line search alpha, max atom move = 7.25682e-07 4.85544e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026145 | 0.026145 | 0.026145 | 0.0 | 66.56 Neigh | 0.0089846 | 0.0089846 | 0.0089846 | 0.0 | 22.87 Comm | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.00274 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 20 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 : 25763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25763 -234.15679 -234.15679 0.20476579 23.989007 -11.18054 -12.19417 -234.15679 0 25769 -234.1569 -234.1569 10.152451 2.6288551 10.844403 16.984096 -234.1569 0 Loop time of 0.0274131 on 1 procs for 6 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.156794491 -234.156900554 -234.156900554 Force two-norm initial, final = 0.0683153 0.045536 Force max component initial, final = 0.0527244 0.0373298 Final line search alpha, max atom move = 4.94539e-06 1.84611e-07 Iterations, force evaluations = 6 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02042 | 0.02042 | 0.02042 | 0.0 | 74.49 Neigh | 0.003917 | 0.003917 | 0.003917 | 0.0 | 14.29 Comm | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002165 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25769 -234.16341 -234.16341 -23.387212 -0.85625253 -14.262572 -55.04281 -234.16341 0 25783 -234.16369 -234.16369 4.6326185 6.0634372 9.280058 -1.4456396 -234.16369 0 Loop time of 0.0565929 on 1 procs for 14 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.163406776 -234.163685049 -234.163685049 Force two-norm initial, final = 0.131464 0.0295641 Force max component initial, final = 0.120972 0.0203942 Final line search alpha, max atom move = 7.48193e-06 1.52588e-07 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047729 | 0.047729 | 0.047729 | 0.0 | 84.34 Neigh | 0.0058291 | 0.0058291 | 0.0058291 | 0.0 | 10.30 Comm | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.002017 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 25783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25783 -234.17392 -234.17392 -35.800696 10.608281 -23.726683 -94.283687 -234.17392 0 25793 -234.1746 -234.1746 23.80994 -2.7322839 21.601767 52.560338 -234.1746 0 Loop time of 0.0575361 on 1 procs for 10 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.173917152 -234.174599372 -234.174599372 Force two-norm initial, final = 0.223298 0.12712 Force max component initial, final = 0.2072 0.115527 Final line search alpha, max atom move = 7.05734e-07 8.15311e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044705 | 0.044705 | 0.044705 | 0.0 | 77.70 Neigh | 0.0032542 | 0.0032542 | 0.0032542 | 0.0 | 5.66 Comm | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.008726 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 25793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25793 -234.18893 -234.18893 -20.765522 10.111428 -18.126679 -54.281315 -234.18893 0 25800 -234.1898 -234.1898 -19.254335 15.719566 -36.939026 -36.543544 -234.1898 0 25819 -234.19022 -234.19022 12.4806 10.972861 10.534743 15.934195 -234.19022 0 Loop time of 0.0844729 on 1 procs for 26 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.188926059 -234.190218446 -234.190218446 Force two-norm initial, final = 0.144994 0.0522671 Force max component initial, final = 0.119271 0.0350124 Final line search alpha, max atom move = 3.2411e-06 1.13478e-07 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066287 | 0.066287 | 0.066287 | 0.0 | 78.47 Neigh | 0.013115 | 0.013115 | 0.013115 | 0.0 | 15.53 Comm | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 2.12 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.003221 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 25819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25819 -234.20836 -234.20836 -33.539349 32.248591 -35.340232 -97.526404 -234.20836 0 25832 -234.20916 -234.20916 13.902857 11.114936 16.192758 14.400878 -234.20916 0 Loop time of 0.026391 on 1 procs for 13 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.208362018 -234.20916246 -234.20916246 Force two-norm initial, final = 0.248221 0.0579729 Force max component initial, final = 0.214268 0.0355742 Final line search alpha, max atom move = 2.19639e-06 7.8135e-08 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020654 | 0.020654 | 0.020654 | 0.0 | 78.26 Neigh | 0.0031903 | 0.0031903 | 0.0031903 | 0.0 | 12.09 Comm | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.001741 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 25832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25832 -234.22877 -234.22877 -27.626518 41.706089 -32.447918 -92.137724 -234.22877 0 25866 -234.23037 -234.23037 12.685019 9.8844918 18.590269 9.5802962 -234.23037 0 Loop time of 0.0623109 on 1 procs for 34 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228773131 -234.230372526 -234.230372526 Force two-norm initial, final = 0.241933 0.0536695 Force max component initial, final = 0.202402 0.0408378 Final line search alpha, max atom move = 2.37376e-06 9.6939e-08 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042741 | 0.042741 | 0.042741 | 0.0 | 68.59 Neigh | 0.013016 | 0.013016 | 0.013016 | 0.0 | 20.89 Comm | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004326 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 25866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25866 -234.24901 -234.24901 -18.418 53.25064 -31.159107 -77.345535 -234.24901 0 25877 -234.24953 -234.24953 15.886992 8.9303448 10.993658 27.736975 -234.24953 0 Loop time of 0.024817 on 1 procs for 11 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249013763 -234.249530358 -234.249530358 Force two-norm initial, final = 0.224208 0.070849 Force max component initial, final = 0.169887 0.0609336 Final line search alpha, max atom move = 1.3721e-06 8.36068e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018229 | 0.018229 | 0.018229 | 0.0 | 73.45 Neigh | 0.0041757 | 0.0041757 | 0.0041757 | 0.0 | 16.83 Comm | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001559 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 25877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25877 -234.26286 -234.26286 1.1672683 60.882245 -34.607603 -22.772837 -234.26286 0 25888 -234.26321 -234.26321 -3.6866302 -4.2444188 -5.335238 -1.4802338 -234.26321 0 Loop time of 0.0356019 on 1 procs for 11 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262859421 -234.263212651 -234.263212651 Force two-norm initial, final = 0.166712 0.0230498 Force max component initial, final = 0.133714 0.0117197 Final line search alpha, max atom move = 1.52588e-05 1.78829e-07 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029206 | 0.029206 | 0.029206 | 0.0 | 82.04 Neigh | 0.003021 | 0.003021 | 0.003021 | 0.0 | 8.49 Comm | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002411 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 25888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25888 -234.26775 -234.26775 2.7006394 53.40741 -42.704285 -2.6012071 -234.26775 0 25900 -234.26802 -234.26802 23.516128 24.714773 35.478554 10.355056 -234.26802 0 Loop time of 0.0307059 on 1 procs for 12 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267750756 -234.268018578 -234.268018578 Force two-norm initial, final = 0.151331 0.0989281 Force max component initial, final = 0.117297 0.0779381 Final line search alpha, max atom move = 1.25451e-06 9.77742e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022672 | 0.022672 | 0.022672 | 0.0 | 73.84 Neigh | 0.0048018 | 0.0048018 | 0.0048018 | 0.0 | 15.64 Comm | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002203 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 12 Dangerous builds = 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 : 25900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25900 -234.26097 -234.26097 53.750557 82.588145 10.134116 68.529411 -234.26097 0 25917 -234.26124 -234.26124 5.1307149 2.3380861 9.0151772 4.0388814 -234.26124 0 Loop time of 0.033812 on 1 procs for 17 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260971773 -234.261241713 -234.261241713 Force two-norm initial, final = 0.238894 0.0237841 Force max component initial, final = 0.181377 0.0198039 Final line search alpha, max atom move = 1.54099e-05 3.05176e-07 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024039 | 0.024039 | 0.024039 | 0.0 | 71.10 Neigh | 0.0061805 | 0.0061805 | 0.0061805 | 0.0 | 18.28 Comm | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002399 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25917 -234.24188 -234.24188 58.282818 53.806749 -2.5916864 123.63339 -234.24188 0 25937 -234.24273 -234.24273 1.2419183 0.77039943 0.58300001 2.3723554 -234.24273 0 Loop time of 0.039062 on 1 procs for 20 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241880488 -234.24272955 -234.24272955 Force two-norm initial, final = 0.304053 0.0126932 Force max component initial, final = 0.27155 0.00521014 Final line search alpha, max atom move = 6.10352e-05 3.18002e-07 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026593 | 0.026593 | 0.026593 | 0.0 | 68.08 Neigh | 0.0083165 | 0.0083165 | 0.0083165 | 0.0 | 21.29 Comm | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002714 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 22 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 : 25937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25937 -234.21246 -234.21246 72.091504 39.236809 0.93626416 176.10144 -234.21246 0 25955 -234.21423 -234.21423 7.6940837 17.43661 3.2636038 2.3820372 -234.21423 0 Loop time of 0.033129 on 1 procs for 18 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212459477 -234.214231763 -234.214231763 Force two-norm initial, final = 0.407513 0.0447627 Force max component initial, final = 0.386845 0.0383137 Final line search alpha, max atom move = 3.69993e-06 1.41758e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02396 | 0.02396 | 0.02396 | 0.0 | 72.32 Neigh | 0.0057712 | 0.0057712 | 0.0057712 | 0.0 | 17.42 Comm | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002243 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25955 -234.17552 -234.17552 88.680263 37.372796 11.747363 216.92063 -234.17552 0 25988 -234.17889 -234.17889 -4.784747 -5.5414723 -8.3060021 -0.50676654 -234.17889 0 Loop time of 0.053925 on 1 procs for 33 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175521019 -234.178892642 -234.178892642 Force two-norm initial, final = 0.50054 0.0275351 Force max component initial, final = 0.476591 0.0182545 Final line search alpha, max atom move = 1.00818e-05 1.84038e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037727 | 0.037727 | 0.037727 | 0.0 | 69.96 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 19.78 Comm | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003644 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25988 -234.13591 -234.13591 77.463199 -5.7024391 4.4223797 233.66966 -234.13591 0 26000 -234.13831 -234.13831 19.132547 -54.485168 69.298155 42.584654 -234.13831 0 26006 -234.13886 -234.13886 2.9188686 1.580109 0.96395048 6.2125462 -234.13886 0 Loop time of 0.038465 on 1 procs for 18 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.135912701 -234.13886217 -234.13886217 Force two-norm initial, final = 0.52827 0.0355746 Force max component initial, final = 0.513514 0.0136486 Final line search alpha, max atom move = 7.62939e-06 1.04131e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02647 | 0.02647 | 0.02647 | 0.0 | 68.82 Neigh | 0.0079079 | 0.0079079 | 0.0079079 | 0.0 | 20.56 Comm | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 3.60 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002649 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 26006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26006 -234.09301 -234.09301 82.907212 -16.385373 14.959777 250.14723 -234.09301 0 26023 -234.09703 -234.09703 -12.333577 4.0841544 -23.953121 -17.131764 -234.09703 0 Loop time of 0.0402598 on 1 procs for 17 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.093006299 -234.09703345 -234.09703345 Force two-norm initial, final = 0.570963 0.0752121 Force max component initial, final = 0.549834 0.0526615 Final line search alpha, max atom move = 1.4411e-06 7.58903e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028513 | 0.028513 | 0.028513 | 0.0 | 70.82 Neigh | 0.0074952 | 0.0074952 | 0.0074952 | 0.0 | 18.62 Comm | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.14 Other | | 0.002804 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 20 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 : 26023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26023 -234.05153 -234.05153 62.495823 -23.721953 -10.207071 221.41649 -234.05153 0 26086 -234.05914 -234.05914 3.3607775 0.22809433 0.99795766 8.8562806 -234.05914 0 Loop time of 0.104988 on 1 procs for 63 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 = -234.051530115 -234.059141265 -234.059141265 Force two-norm initial, final = 0.509557 0.0252848 Force max component initial, final = 0.486806 0.0194681 Final line search alpha, max atom move = 1.11801e-05 2.17654e-07 Iterations, force evaluations = 63 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065926 | 0.065926 | 0.065926 | 0.0 | 62.79 Neigh | 0.028329 | 0.028329 | 0.028329 | 0.0 | 26.98 Comm | 0.0039773 | 0.0039773 | 0.0039773 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.08 Other | | 0.006675 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 70 Dangerous builds = 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 : 26086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26086 -234.04756 -234.04756 25.111224 13.238798 -11.738151 73.833026 -234.04756 0 26100 -234.04778 -234.04778 29.288163 -1.7060564 69.140033 20.430513 -234.04778 0 26148 -234.0483 -234.0483 3.4877504 -0.51662541 8.1484813 2.8313954 -234.0483 0 Loop time of 0.173648 on 1 procs for 62 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.047561248 -234.04829717 -234.04829717 Force two-norm initial, final = 0.170516 0.0211269 Force max component initial, final = 0.162361 0.0179218 Final line search alpha, max atom move = 1.70282e-05 3.05176e-07 Iterations, force evaluations = 62 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13938 | 0.13938 | 0.13938 | 0.0 | 80.27 Neigh | 0.02517 | 0.02517 | 0.02517 | 0.0 | 14.49 Comm | 0.0032713 | 0.0032713 | 0.0032713 | 0.0 | 1.88 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Other | | 0.005726 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26148 -234.00886 -234.00886 73.444451 -22.101996 21.313149 221.1222 -234.00886 0 26184 -234.01089 -234.01089 0.5261829 -5.5219365 4.3843817 2.7161034 -234.01089 0 Loop time of 0.115334 on 1 procs for 36 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.008859346 -234.010892426 -234.010892426 Force two-norm initial, final = 0.500703 0.0195667 Force max component initial, final = 0.486288 0.0121489 Final line search alpha, max atom move = 2.51197e-05 3.05176e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075321 | 0.075321 | 0.075321 | 0.0 | 65.31 Neigh | 0.034539 | 0.034539 | 0.034539 | 0.0 | 29.95 Comm | 0.0020721 | 0.0020721 | 0.0020721 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.06 Other | | 0.003334 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 38 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 : 26184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26184 -233.97584 -233.97584 64.43804 -23.658191 17.626887 199.34543 -233.97584 0 26200 -233.97738 -233.97738 -10.904341 -0.95235387 -13.792615 -17.968055 -233.97738 0 26257 -233.9782 -233.9782 10.246327 18.451888 -9.0094994 21.296591 -233.9782 0 Loop time of 0.235603 on 1 procs for 73 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.975844746 -233.978199853 -233.978199853 Force two-norm initial, final = 0.453205 0.0653599 Force max component initial, final = 0.438494 0.0468382 Final line search alpha, max atom move = 2.67989e-06 1.25521e-07 Iterations, force evaluations = 73 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16448 | 0.16448 | 0.16448 | 0.0 | 69.81 Neigh | 0.058624 | 0.058624 | 0.058624 | 0.0 | 24.88 Comm | 0.0043488 | 0.0043488 | 0.0043488 | 0.0 | 1.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Other | | 0.008038 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 26257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26257 -233.94892 -233.94892 62.788389 -0.99838581 3.8409908 185.52256 -233.94892 0 26300 -233.95028 -233.95028 -2.9971147 -6.302397 -3.4093835 0.72043644 -233.95028 0 26319 -233.95041 -233.95041 9.3768479 19.851349 10.055959 -1.7767647 -233.95041 0 Loop time of 0.200521 on 1 procs for 62 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.948915818 -233.950409801 -233.950409801 Force two-norm initial, final = 0.415247 0.0496435 Force max component initial, final = 0.408163 0.0436883 Final line search alpha, max atom move = 3.46021e-06 1.5117e-07 Iterations, force evaluations = 62 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11775 | 0.11775 | 0.11775 | 0.0 | 58.72 Neigh | 0.040712 | 0.040712 | 0.040712 | 0.0 | 20.30 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 9.66 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04 Other | | 0.02258 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26319 -233.9269 -233.9269 47.291276 -4.9076956 21.340121 125.4414 -233.9269 0 26336 -233.9275 -233.9275 -7.1439595 -2.4084978 -10.950408 -8.0729723 -233.9275 0 Loop time of 0.081368 on 1 procs for 17 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.926902635 -233.92750365 -233.92750365 Force two-norm initial, final = 0.286382 0.0324595 Force max component initial, final = 0.276029 0.024099 Final line search alpha, max atom move = 8.14144e-06 1.96201e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055739 | 0.055739 | 0.055739 | 0.0 | 68.50 Neigh | 0.0066836 | 0.0066836 | 0.0066836 | 0.0 | 8.21 Comm | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.0177 | | | 21.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 26336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26336 -233.90934 -233.90934 17.376217 -29.708507 -2.2229587 84.060118 -233.90934 0 26399 -233.9102 -233.9102 2.8508194 3.2638914 3.3061964 1.9823706 -233.9102 0 Loop time of 0.189326 on 1 procs for 63 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.909342325 -233.910196513 -233.910196513 Force two-norm initial, final = 0.20164 0.0173889 Force max component initial, final = 0.185 0.00727677 Final line search alpha, max atom move = 3.05176e-05 2.22069e-07 Iterations, force evaluations = 63 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12416 | 0.12416 | 0.12416 | 0.0 | 65.58 Neigh | 0.023096 | 0.023096 | 0.023096 | 0.0 | 12.20 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 10.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Other | | 0.02237 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 26399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26399 -233.89796 -233.89796 16.858437 -19.175855 8.9921854 60.75898 -233.89796 0 26400 -233.89796 -233.89796 -32.546426 -46.551708 -32.704171 -18.383398 -233.89796 0 26426 -233.89822 -233.89822 6.0024507 4.8919138 6.6297538 6.4856846 -233.89822 0 Loop time of 0.101799 on 1 procs for 27 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.897957606 -233.898218198 -233.898218198 Force two-norm initial, final = 0.145798 0.0257856 Force max component initial, final = 0.133728 0.0145922 Final line search alpha, max atom move = 1.16389e-05 1.69837e-07 Iterations, force evaluations = 27 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074908 | 0.074908 | 0.074908 | 0.0 | 73.58 Neigh | 0.022199 | 0.022199 | 0.022199 | 0.0 | 21.81 Comm | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 1.61 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.05 Other | | 0.002993 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 26426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26426 -233.89221 -233.89221 12.294811 -6.6412555 8.9701163 34.555571 -233.89221 0 26457 -233.89245 -233.89245 -0.36407121 -1.0105242 -4.5258846 4.4441952 -233.89245 0 Loop time of 0.114676 on 1 procs for 31 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.892210905 -233.892450341 -233.892450341 Force two-norm initial, final = 0.0809914 0.0179033 Force max component initial, final = 0.0760592 0.00996183 Final line search alpha, max atom move = 3.05176e-05 3.04011e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074588 | 0.074588 | 0.074588 | 0.0 | 65.04 Neigh | 0.014386 | 0.014386 | 0.014386 | 0.0 | 12.55 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 19.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.04 Other | | 0.003534 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 40 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 : 26457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26457 -233.89289 -233.89289 -0.45836373 1.126229 -5.6193854 3.1180652 -233.89289 0 26458 -233.89289 -233.89289 -0.45836373 1.126229 -5.6193854 3.1180652 -233.89289 0 Loop time of 0.0307291 on 1 procs for 1 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.892885694 -233.892885694 -233.892885694 Force two-norm initial, final = 0.0180537 0.0180537 Force max component initial, final = 0.0123691 0.0123691 Final line search alpha, max atom move = 2.46723e-05 3.05176e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029157 | 0.029157 | 0.029157 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.06 Other | | 0.001189 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 26458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26458 -233.89963 -233.89963 -7.0678854 16.564642 -10.22345 -27.544849 -233.89963 0 26480 -233.89971 -233.89971 -4.3271584 -6.6416859 -2.8437583 -3.4960309 -233.89971 0 Loop time of 0.0790439 on 1 procs for 22 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.899634457 -233.899711655 -233.899711655 Force two-norm initial, final = 0.076079 0.0192935 Force max component initial, final = 0.0606305 0.0146179 Final line search alpha, max atom move = 3.00444e-05 4.39185e-07 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06827 | 0.06827 | 0.06827 | 0.0 | 86.37 Neigh | 0.0062654 | 0.0062654 | 0.0062654 | 0.0 | 7.93 Comm | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.05 Other | | 0.00312 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 26480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26480 -233.91226 -233.91226 -18.701692 18.322961 -10.719356 -63.708681 -233.91226 0 26499 -233.91241 -233.91241 1.2246496 0.26187742 0.32669331 3.0853781 -233.91241 0 Loop time of 0.077662 on 1 procs for 19 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.912262279 -233.912405454 -233.912405454 Force two-norm initial, final = 0.150197 0.0110267 Force max component initial, final = 0.14023 0.00679186 Final line search alpha, max atom move = 6.10352e-05 4.14542e-07 Iterations, force evaluations = 19 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045757 | 0.045757 | 0.045757 | 0.0 | 58.92 Neigh | 0.028125 | 0.028125 | 0.028125 | 0.0 | 36.21 Comm | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.002389 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 26499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26499 -233.93001 -233.93001 -23.018638 28.220691 -10.327211 -86.949394 -233.93001 0 26500 -233.93004 -233.93004 38.585428 61.269165 40.493329 13.99379 -233.93004 0 26510 -233.93032 -233.93032 13.316277 8.1576248 13.962567 17.82864 -233.93032 0 Loop time of 0.0533209 on 1 procs for 11 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.930013161 -233.930316471 -233.930316471 Force two-norm initial, final = 0.207154 0.0550049 Force max component initial, final = 0.191374 0.0392453 Final line search alpha, max atom move = 2.05359e-06 8.05938e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04568 | 0.04568 | 0.04568 | 0.0 | 85.67 Neigh | 0.0046334 | 0.0046334 | 0.0046334 | 0.0 | 8.69 Comm | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 1.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.002031 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 26510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26510 -233.95224 -233.95224 -23.181849 32.024471 1.0827604 -102.65278 -233.95224 0 26525 -233.95304 -233.95304 4.3087052 -13.793215 6.0141522 20.705178 -233.95304 0 Loop time of 0.0554829 on 1 procs for 15 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.952243136 -233.953036344 -233.953036344 Force two-norm initial, final = 0.245064 0.0611259 Force max component initial, final = 0.225913 0.0455752 Final line search alpha, max atom move = 2.78445e-06 1.26902e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030079 | 0.030079 | 0.030079 | 0.0 | 54.21 Neigh | 0.022128 | 0.022128 | 0.022128 | 0.0 | 39.88 Comm | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.06 Other | | 0.002105 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 26525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26525 -233.97914 -233.97914 -45.614022 2.7661844 -8.1118986 -131.49635 -233.97914 0 26573 -233.98113 -233.98113 0.99152048 3.3733176 -2.2287991 1.830043 -233.98113 0 Loop time of 0.21631 on 1 procs for 48 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.979135818 -233.981127039 -233.981127039 Force two-norm initial, final = 0.299421 0.0173288 Force max component initial, final = 0.289358 0.00742119 Final line search alpha, max atom move = 3.05176e-05 2.26477e-07 Iterations, force evaluations = 48 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1377 | 0.1377 | 0.1377 | 0.0 | 63.66 Neigh | 0.068188 | 0.068188 | 0.068188 | 0.0 | 31.52 Comm | 0.0035174 | 0.0035174 | 0.0035174 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.04 Other | | 0.006815 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 26573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26573 -234.01188 -234.01188 -60.437454 16.624774 -16.726798 -181.21034 -234.01188 0 26600 -234.01335 -234.01335 4.8402659 10.645324 1.6408339 2.2346398 -234.01335 0 26601 -234.01335 -234.01335 4.8402659 10.645324 1.6408339 2.2346398 -234.01335 0 Loop time of 0.122569 on 1 procs for 28 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.011880946 -234.013346106 -234.013346106 Force two-norm initial, final = 0.409665 0.0327378 Force max component initial, final = 0.398681 0.023412 Final line search alpha, max atom move = 6.5175e-06 1.52588e-07 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10296 | 0.10296 | 0.10296 | 0.0 | 84.00 Neigh | 0.012851 | 0.012851 | 0.012851 | 0.0 | 10.48 Comm | 0.0022006 | 0.0022006 | 0.0022006 | 0.0 | 1.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.05 Other | | 0.00448 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 26601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26601 -234.04715 -234.04715 -62.262649 25.457916 -12.316017 -199.92985 -234.04715 0 26653 -234.05017 -234.05017 11.125501 16.055775 3.3571449 13.963583 -234.05017 0 Loop time of 0.138945 on 1 procs for 52 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.047146772 -234.050167893 -234.050167893 Force two-norm initial, final = 0.452926 0.050836 Force max component initial, final = 0.439772 0.0353005 Final line search alpha, max atom move = 4.35664e-06 1.53792e-07 Iterations, force evaluations = 52 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091816 | 0.091816 | 0.091816 | 0.0 | 66.08 Neigh | 0.038528 | 0.038528 | 0.038528 | 0.0 | 27.73 Comm | 0.0030434 | 0.0030434 | 0.0030434 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.05 Other | | 0.005488 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 50 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 : 26653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26653 -234.08657 -234.08657 -61.55289 31.397844 -10.27507 -205.78144 -234.08657 0 26688 -234.08931 -234.08931 8.6191625 14.992929 0.1083284 10.756231 -234.08931 0 Loop time of 0.0556929 on 1 procs for 35 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 = -234.08657289 -234.089310889 -234.089310889 Force two-norm initial, final = 0.468142 0.0466671 Force max component initial, final = 0.452528 0.0329547 Final line search alpha, max atom move = 4.63023e-06 1.52588e-07 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037238 | 0.037238 | 0.037238 | 0.0 | 66.86 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 23.58 Comm | 0.0020442 | 0.0020442 | 0.0020442 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.003238 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 26688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26688 -234.12558 -234.12558 -68.93572 21.352755 -12.769895 -215.39002 -234.12558 0 26700 -234.1283 -234.1283 -12.345612 -20.630061 -15.002981 -1.4037951 -234.1283 0 26718 -234.1296 -234.1296 9.1160088 17.238176 -4.5244614 14.634312 -234.1296 0 Loop time of 0.062732 on 1 procs for 30 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125580488 -234.129604226 -234.129604226 Force two-norm initial, final = 0.490842 0.0568053 Force max component initial, final = 0.473549 0.0378797 Final line search alpha, max atom move = 2.01583e-06 7.63591e-08 Iterations, force evaluations = 30 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04518 | 0.04518 | 0.04518 | 0.0 | 72.02 Neigh | 0.01136 | 0.01136 | 0.01136 | 0.0 | 18.11 Comm | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 3.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.07 Other | | 0.004059 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 26 Dangerous builds = 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 : 26718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26718 -234.16553 -234.16553 -75.041498 7.0932642 -15.906231 -216.31153 -234.16553 0 26776 -234.17063 -234.17063 -8.204901 -11.527758 -9.2635742 -3.8233702 -234.17063 0 Loop time of 0.0981939 on 1 procs for 58 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.16552614 -234.170634481 -234.170634481 Force two-norm initial, final = 0.488453 0.0456458 Force max component initial, final = 0.475448 0.0253243 Final line search alpha, max atom move = 4.42343e-06 1.1202e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065633 | 0.065633 | 0.065633 | 0.0 | 66.84 Neigh | 0.02234 | 0.02234 | 0.02234 | 0.0 | 22.75 Comm | 0.0035431 | 0.0035431 | 0.0035431 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.07 Other | | 0.00661 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 26776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26776 -234.20384 -234.20384 -93.888433 -41.245151 -15.856295 -224.56385 -234.20384 0 26800 -234.20756 -234.20756 -7.9980824 -2.5805189 -6.4569552 -14.956773 -234.20756 0 26867 -234.21089 -234.21089 8.3064613 2.1413834 11.676405 11.101596 -234.21089 0 Loop time of 0.133775 on 1 procs for 91 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203836968 -234.210893718 -234.210893718 Force two-norm initial, final = 0.517919 0.0362697 Force max component initial, final = 0.493472 0.0256492 Final line search alpha, max atom move = 5.17415e-06 1.32713e-07 Iterations, force evaluations = 91 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087923 | 0.087923 | 0.087923 | 0.0 | 65.72 Neigh | 0.031937 | 0.031937 | 0.031937 | 0.0 | 23.87 Comm | 0.0048096 | 0.0048096 | 0.0048096 | 0.0 | 3.60 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.08 Other | | 0.008989 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 80 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 : 26867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26867 -234.24086 -234.24086 -74.510052 -46.788049 14.214706 -190.95681 -234.24086 0 26886 -234.24287 -234.24287 25.13457 38.632701 14.447616 22.323393 -234.24287 0 Loop time of 0.0384531 on 1 procs for 19 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240855732 -234.242868875 -234.242868875 Force two-norm initial, final = 0.443955 0.104339 Force max component initial, final = 0.419486 0.0848461 Final line search alpha, max atom move = 8.12396e-07 6.89287e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028903 | 0.028903 | 0.028903 | 0.0 | 75.16 Neigh | 0.005451 | 0.005451 | 0.005451 | 0.0 | 14.18 Comm | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002836 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 26886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26886 -234.26412 -234.26412 -42.336462 -24.472288 29.487255 -132.02435 -234.26412 0 26900 -234.26533 -234.26533 -84.967682 -82.677659 -136.85802 -35.367363 -234.26533 0 26920 -234.26592 -234.26592 24.456462 32.73271 16.179942 24.456735 -234.26592 0 Loop time of 0.0651491 on 1 procs for 34 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264120617 -234.265923426 -234.265923426 Force two-norm initial, final = 0.311796 0.0973899 Force max component initial, final = 0.289949 0.0718744 Final line search alpha, max atom move = 6.49105e-07 4.6654e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040526 | 0.040526 | 0.040526 | 0.0 | 62.20 Neigh | 0.017866 | 0.017866 | 0.017866 | 0.0 | 27.42 Comm | 0.0025032 | 0.0025032 | 0.0025032 | 0.0 | 3.84 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.004185 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 41 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 : 26920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26920 -234.27668 -234.27668 -20.518399 -38.300159 46.944945 -70.199984 -234.27668 0 26946 -234.27753 -234.27753 5.1401168 4.3545821 5.0724455 5.9933229 -234.27753 0 Loop time of 0.063807 on 1 procs for 26 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276682669 -234.277534916 -234.277534916 Force two-norm initial, final = 0.208097 0.0306101 Force max component initial, final = 0.154144 0.0131617 Final line search alpha, max atom move = 1.0883e-05 1.43239e-07 Iterations, force evaluations = 26 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045606 | 0.045606 | 0.045606 | 0.0 | 71.48 Neigh | 0.012845 | 0.012845 | 0.012845 | 0.0 | 20.13 Comm | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.07 Other | | 0.003379 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 30 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 : 26946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26946 -234.27685 -234.27685 -13.061029 -68.855874 51.57389 -21.901103 -234.27685 0 26951 -234.2769 -234.2769 19.383654 17.464376 27.282452 13.404132 -234.2769 0 Loop time of 0.058311 on 1 procs for 5 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276850908 -234.276901047 -234.276901047 Force two-norm initial, final = 0.195998 0.0795315 Force max component initial, final = 0.151181 0.0598839 Final line search alpha, max atom move = 1.15082e-06 6.89158e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031759 | 0.031759 | 0.031759 | 0.0 | 54.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.05 Other | | 0.02595 | | | 44.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 26951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26951 -234.26595 -234.26595 28.125942 -49.047169 84.463463 48.961534 -234.26595 0 26968 -234.26625 -234.26625 27.687671 5.9694898 47.20715 29.886373 -234.26625 0 Loop time of 0.0678129 on 1 procs for 17 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265945018 -234.266246825 -234.266246825 Force two-norm initial, final = 0.241392 0.123742 Force max component initial, final = 0.185436 0.103623 Final line search alpha, max atom move = 4.7515e-07 4.92366e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056984 | 0.056984 | 0.056984 | 0.0 | 84.03 Neigh | 0.0072947 | 0.0072947 | 0.0072947 | 0.0 | 10.76 Comm | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.05 Other | | 0.00228 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 20 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 : 26968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26968 -234.24855 -234.24855 59.629613 -47.72607 110.4165 116.1984 -234.24855 0 26988 -234.24903 -234.24903 -3.3614067 -4.6692775 -3.671062 -1.7438807 -234.24903 0 Loop time of 0.0766981 on 1 procs for 20 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248552046 -234.249027662 -234.249027662 Force two-norm initial, final = 0.369705 0.0183936 Force max component initial, final = 0.25511 0.0102567 Final line search alpha, max atom move = 3.05176e-05 3.1301e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042994 | 0.042994 | 0.042994 | 0.0 | 56.06 Neigh | 0.0084407 | 0.0084407 | 0.0084407 | 0.0 | 11.01 Comm | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Other | | 0.02371 | | | 30.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 26988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26988 -234.22856 -234.22856 45.91144 -43.022414 61.135264 119.62147 -234.22856 0 27000 -234.22926 -234.22926 11.484656 12.523494 12.803459 9.1270153 -234.22926 0 Loop time of 0.071945 on 1 procs for 12 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228560533 -234.229264438 -234.229264438 Force two-norm initial, final = 0.316774 0.0510532 Force max component initial, final = 0.262664 0.0281132 Final line search alpha, max atom move = 2.36484e-06 6.64833e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026358 | 0.026358 | 0.026358 | 0.0 | 36.64 Neigh | 0.025922 | 0.025922 | 0.025922 | 0.0 | 36.03 Comm | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.01842 | | | 25.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 27000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27000 -234.20974 -234.20974 70.627232 -10.847592 74.484231 148.24506 -234.20974 0 27020 -234.21089 -234.21089 7.1490796 4.0233174 8.4142476 9.0096737 -234.21089 0 Loop time of 0.0375829 on 1 procs for 20 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209738204 -234.21088704 -234.21088704 Force two-norm initial, final = 0.370551 0.0345265 Force max component initial, final = 0.325547 0.0197827 Final line search alpha, max atom move = 7.8727e-06 1.55743e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027217 | 0.027217 | 0.027217 | 0.0 | 72.42 Neigh | 0.0063763 | 0.0063763 | 0.0063763 | 0.0 | 16.97 Comm | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002622 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 27020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27020 -234.19444 -234.19444 70.207602 -5.8193392 64.027684 152.41446 -234.19444 0 27054 -234.19622 -234.19622 2.3677441 3.4578186 0.55154569 3.0938681 -234.19622 0 Loop time of 0.059305 on 1 procs for 34 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.19444215 -234.196220426 -234.196220426 Force two-norm initial, final = 0.371773 0.0189077 Force max component initial, final = 0.334756 0.00759706 Final line search alpha, max atom move = 3.05176e-05 2.31844e-07 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040272 | 0.040272 | 0.040272 | 0.0 | 67.91 Neigh | 0.012709 | 0.012709 | 0.012709 | 0.0 | 21.43 Comm | 0.0021062 | 0.0021062 | 0.0021062 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.004167 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 30 Dangerous builds = 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 : 27054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27054 -234.18497 -234.18497 62.417607 7.3777757 45.478661 134.39638 -234.18497 0 27073 -234.18563 -234.18563 5.6357349 5.1832513 9.3228453 2.4011082 -234.18563 0 Loop time of 0.037004 on 1 procs for 19 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184965772 -234.18562794 -234.18562794 Force two-norm initial, final = 0.318123 0.0269496 Force max component initial, final = 0.295236 0.0204837 Final line search alpha, max atom move = 1.22808e-05 2.51556e-07 Iterations, force evaluations = 19 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024208 | 0.024208 | 0.024208 | 0.0 | 65.42 Neigh | 0.0089979 | 0.0089979 | 0.0089979 | 0.0 | 24.32 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.00235 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 27073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27073 -234.17858 -234.17858 59.142987 19.284337 43.15753 114.98709 -234.17858 0 27091 -234.17926 -234.17926 9.0646224 14.063974 12.475112 0.65478188 -234.17926 0 Loop time of 0.0367949 on 1 procs for 18 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17858089 -234.179258831 -234.179258831 Force two-norm initial, final = 0.277985 0.0461002 Force max component initial, final = 0.252635 0.0309058 Final line search alpha, max atom move = 4.97111e-06 1.53636e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026146 | 0.026146 | 0.026146 | 0.0 | 71.06 Neigh | 0.0069098 | 0.0069098 | 0.0069098 | 0.0 | 18.78 Comm | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002459 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 27091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27091 -234.17582 -234.17582 48.764866 30.520868 33.675343 82.098386 -234.17582 0 27100 -234.17623 -234.17623 -1.4358193 7.4613136 5.0860428 -16.854814 -234.17623 0 27122 -234.17663 -234.17663 0.3418839 0.30420473 5.9953701 -5.2739231 -234.17663 0 Loop time of 0.0684061 on 1 procs for 31 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175823085 -234.176632687 -234.176632687 Force two-norm initial, final = 0.211797 0.0236028 Force max component initial, final = 0.180399 0.0131763 Final line search alpha, max atom move = 1.15805e-05 1.52588e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042218 | 0.042218 | 0.042218 | 0.0 | 61.72 Neigh | 0.019028 | 0.019028 | 0.019028 | 0.0 | 27.82 Comm | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 3.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.004496 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 44 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 : 27122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27122 -234.17598 -234.17598 18.605737 8.8124661 13.57059 33.434155 -234.17598 0 27123 -234.17598 -234.17598 18.605737 8.8124661 13.57059 33.434155 -234.17598 0 Loop time of 0.016351 on 1 procs for 1 steps with 116 atoms 122.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175982546 -234.175982546 -234.175982546 Force two-norm initial, final = 0.0851336 0.0851336 Force max component initial, final = 0.0734756 0.0734756 Final line search alpha, max atom move = 1.03836e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013569 | 0.013569 | 0.013569 | 0.0 | 82.99 Neigh | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 5.75 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001349 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 27123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27123 -234.17736 -234.17736 13.470909 5.2089338 7.6090106 27.594781 -234.17736 0 27125 -234.17736 -234.17736 4.6210215 -2.4722585 -0.35642688 16.69175 -234.17736 0 Loop time of 0.0200701 on 1 procs for 2 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.177358844 -234.17735961 -234.17735961 Force two-norm initial, final = 0.0663147 0.04105 Force max component initial, final = 0.0606429 0.0366824 Final line search alpha, max atom move = 4.15971e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01649 | 0.01649 | 0.01649 | 0.0 | 82.16 Neigh | 0.001281 | 0.001281 | 0.001281 | 0.0 | 6.38 Comm | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001682 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27125 -234.18096 -234.18096 -20.151866 -12.610604 -19.143157 -28.701836 -234.18096 0 27134 -234.18107 -234.18107 7.1500414 10.489855 10.280934 0.6793359 -234.18107 0 Loop time of 0.024893 on 1 procs for 9 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.180964467 -234.181071756 -234.181071756 Force two-norm initial, final = 0.0838713 0.0353229 Force max component initial, final = 0.063077 0.0230521 Final line search alpha, max atom move = 6.5012e-06 1.49867e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018812 | 0.018812 | 0.018812 | 0.0 | 75.57 Neigh | 0.0033951 | 0.0033951 | 0.0033951 | 0.0 | 13.64 Comm | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.001843 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 8 Dangerous builds = 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 : 27134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27134 -234.1876 -234.1876 -30.361911 3.0995633 -19.940989 -74.244308 -234.1876 0 27145 -234.18782 -234.18782 9.9497386 -2.1042194 12.682481 19.270954 -234.18782 0 Loop time of 0.027576 on 1 procs for 11 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.187599505 -234.187823756 -234.187823756 Force two-norm initial, final = 0.172604 0.0525147 Force max component initial, final = 0.163153 0.0423524 Final line search alpha, max atom move = 3.60282e-06 1.52588e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019756 | 0.019756 | 0.019756 | 0.0 | 71.64 Neigh | 0.0049756 | 0.0049756 | 0.0049756 | 0.0 | 18.04 Comm | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001896 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 27145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27145 -234.19772 -234.19772 -33.863977 -0.40816205 -26.837578 -74.346189 -234.19772 0 27157 -234.19828 -234.19828 11.75496 15.588539 26.669535 -6.9931952 -234.19828 0 Loop time of 0.0312631 on 1 procs for 12 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197721976 -234.198280917 -234.198280917 Force two-norm initial, final = 0.182347 0.0724658 Force max component initial, final = 0.16336 0.0585976 Final line search alpha, max atom move = 2.11906e-06 1.24171e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022254 | 0.022254 | 0.022254 | 0.0 | 71.18 Neigh | 0.0057166 | 0.0057166 | 0.0057166 | 0.0 | 18.29 Comm | 0.00108 | 0.00108 | 0.00108 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.12 Other | | 0.002176 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27157 -234.21162 -234.21162 -34.714208 27.07216 -20.118078 -111.09671 -234.21162 0 27171 -234.21256 -234.21256 18.271573 11.544923 24.814546 18.455251 -234.21256 0 Loop time of 0.0389929 on 1 procs for 14 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21161735 -234.212555056 -234.212555056 Force two-norm initial, final = 0.263753 0.0766073 Force max component initial, final = 0.244082 0.0545116 Final line search alpha, max atom move = 1.39959e-06 7.62939e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029572 | 0.029572 | 0.029572 | 0.0 | 75.84 Neigh | 0.0049706 | 0.0049706 | 0.0049706 | 0.0 | 12.75 Comm | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.003145 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 27171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27171 -234.22886 -234.22886 -27.723441 32.531827 -27.609761 -88.092389 -234.22886 0 27195 -234.23004 -234.23004 2.4483031 2.7216819 6.2481288 -1.6249014 -234.23004 0 Loop time of 0.0443349 on 1 procs for 24 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228855886 -234.230038057 -234.230038057 Force two-norm initial, final = 0.22349 0.021992 Force max component initial, final = 0.193513 0.0137248 Final line search alpha, max atom move = 1.52588e-05 2.09424e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031337 | 0.031337 | 0.031337 | 0.0 | 70.68 Neigh | 0.0083997 | 0.0083997 | 0.0083997 | 0.0 | 18.95 Comm | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003026 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 27195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27195 -234.24738 -234.24738 -37.423663 35.325684 -49.195846 -98.400828 -234.24738 0 27200 -234.2475 -234.2475 -0.73527272 -24.055118 90.682414 -68.833114 -234.2475 0 27206 -234.24803 -234.24803 5.3441571 6.8221701 2.8208019 6.3894992 -234.24803 0 Loop time of 0.051327 on 1 procs for 11 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247376073 -234.248031037 -234.248031037 Force two-norm initial, final = 0.260579 0.0309157 Force max component initial, final = 0.216137 0.0149797 Final line search alpha, max atom move = 8.44496e-06 1.26503e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038304 | 0.038304 | 0.038304 | 0.0 | 74.63 Neigh | 0.0095153 | 0.0095153 | 0.0095153 | 0.0 | 18.54 Comm | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 2.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.07 Other | | 0.002381 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 27206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27206 -234.26318 -234.26318 -21.387043 52.759426 -51.773322 -65.147233 -234.26318 0 27226 -234.26402 -234.26402 1.7078509 1.244529 2.9349541 0.94406971 -234.26402 0 Loop time of 0.0860491 on 1 procs for 20 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263175276 -234.264022291 -234.264022291 Force two-norm initial, final = 0.221065 0.0217395 Force max component initial, final = 0.143079 0.00644671 Final line search alpha, max atom move = 1.52588e-05 9.83689e-08 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058977 | 0.058977 | 0.058977 | 0.0 | 68.54 Neigh | 0.022828 | 0.022828 | 0.022828 | 0.0 | 26.53 Comm | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.08 Other | | 0.002848 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 19 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 : 27226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27226 -234.27343 -234.27343 -5.8537298 61.349094 -47.966354 -30.943929 -234.27343 0 27228 -234.27346 -234.27346 24.893657 29.602738 16.117484 28.960749 -234.27346 0 Loop time of 0.0179422 on 1 procs for 2 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273432552 -234.273463627 -234.273463627 Force two-norm initial, final = 0.185035 0.0994702 Force max component initial, final = 0.134728 0.06499 Final line search alpha, max atom move = 7.65338e-07 4.97393e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015882 | 0.015882 | 0.015882 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001592 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 27228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27228 -234.27319 -234.27319 40.492798 95.350352 -24.615264 50.743307 -234.27319 0 27248 -234.27336 -234.27336 3.77865 -1.7576067 3.6466205 9.4469363 -234.27336 0 Loop time of 0.0890369 on 1 procs for 20 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273194547 -234.273355711 -234.273355711 Force two-norm initial, final = 0.243997 0.0252478 Force max component initial, final = 0.209383 0.0207458 Final line search alpha, max atom move = 1.52588e-05 3.16556e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080339 | 0.080339 | 0.080339 | 0.0 | 90.23 Neigh | 0.0045412 | 0.0045412 | 0.0045412 | 0.0 | 5.10 Comm | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Other | | 0.002899 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 27248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27248 -234.26124 -234.26124 43.796618 63.549576 -24.284538 92.124815 -234.26124 0 27258 -234.26157 -234.26157 9.3438618 3.4077063 18.949068 5.6748111 -234.26157 0 Loop time of 0.0348561 on 1 procs for 10 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261244773 -234.261571258 -234.261571258 Force two-norm initial, final = 0.255159 0.0457783 Force max component initial, final = 0.202317 0.0416287 Final line search alpha, max atom move = 3.66545e-06 1.52588e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029308 | 0.029308 | 0.029308 | 0.0 | 84.08 Neigh | 0.0032463 | 0.0032463 | 0.0032463 | 0.0 | 9.31 Comm | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.001567 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 27258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27258 -234.23739 -234.23739 71.474752 60.425276 4.7725108 149.22647 -234.23739 0 27275 -234.23847 -234.23847 38.104431 40.011445 39.536026 34.765821 -234.23847 0 Loop time of 0.036134 on 1 procs for 17 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237393461 -234.238474383 -234.238474383 Force two-norm initial, final = 0.361312 0.145969 Force max component initial, final = 0.327747 0.087887 Final line search alpha, max atom move = 4.34046e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026662 | 0.026662 | 0.026662 | 0.0 | 73.79 Neigh | 0.0055177 | 0.0055177 | 0.0055177 | 0.0 | 15.27 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002716 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27275 -234.20398 -234.20398 116.59502 81.705007 37.462142 230.61791 -234.20398 0 27292 -234.20613 -234.20613 12.487782 10.418009 14.552493 12.492843 -234.20613 0 Loop time of 0.0322671 on 1 procs for 17 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203975488 -234.206129246 -234.206129246 Force two-norm initial, final = 0.553231 0.0539737 Force max component initial, final = 0.506553 0.0319768 Final line search alpha, max atom move = 2.85666e-06 9.13468e-08 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023058 | 0.023058 | 0.023058 | 0.0 | 71.46 Neigh | 0.0058391 | 0.0058391 | 0.0058391 | 0.0 | 18.10 Comm | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002232 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27292 -234.1639 -234.1639 100.12518 32.09285 21.021904 247.2608 -234.1639 0 27300 -234.16676 -234.16676 26.734878 -6.196029 -22.548234 108.9489 -234.16676 0 27318 -234.1681 -234.1681 7.2516706 16.45442 10.671206 -5.3706145 -234.1681 0 Loop time of 0.0504789 on 1 procs for 26 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.163896699 -234.168104865 -234.168104865 Force two-norm initial, final = 0.567135 0.0495167 Force max component initial, final = 0.543247 0.0361683 Final line search alpha, max atom move = 3.84404e-06 1.39032e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030687 | 0.030687 | 0.030687 | 0.0 | 60.79 Neigh | 0.014667 | 0.014667 | 0.014667 | 0.0 | 29.06 Comm | 0.0019853 | 0.0019853 | 0.0019853 | 0.0 | 3.93 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003077 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 38 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 : 27318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27318 -234.12346 -234.12346 94.43656 18.056156 22.277127 242.9764 -234.12346 0 27364 -234.1272 -234.1272 4.8678608 8.7107564 0.70699756 5.1858284 -234.1272 0 Loop time of 0.078994 on 1 procs for 46 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.123456952 -234.127203647 -234.127203647 Force two-norm initial, final = 0.551394 0.0300671 Force max component initial, final = 0.533968 0.0191515 Final line search alpha, max atom move = 9.44384e-06 1.80864e-07 Iterations, force evaluations = 46 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05485 | 0.05485 | 0.05485 | 0.0 | 69.44 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 19.69 Comm | 0.0027115 | 0.0027115 | 0.0027115 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005818 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 27364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27364 -234.08143 -234.08143 88.083091 -6.671031 14.128275 256.79203 -234.08143 0 27380 -234.0847 -234.0847 17.859305 37.823924 18.535893 -2.781903 -234.0847 0 Loop time of 0.0361631 on 1 procs for 16 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.081430523 -234.084696553 -234.084696553 Force two-norm initial, final = 0.581994 0.0970584 Force max component initial, final = 0.564465 0.0831868 Final line search alpha, max atom move = 8.47333e-07 7.0487e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024786 | 0.024786 | 0.024786 | 0.0 | 68.54 Neigh | 0.0076435 | 0.0076435 | 0.0076435 | 0.0 | 21.14 Comm | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002413 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27380 -234.03961 -234.03961 95.769525 13.193695 32.295937 241.81894 -234.03961 0 27400 -234.04345 -234.04345 -4.674562 -44.165086 -122.6696 152.811 -234.04345 0 27472 -234.04684 -234.04684 9.523577 7.0289967 12.158902 9.3828323 -234.04684 0 Loop time of 0.142447 on 1 procs for 92 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.039611463 -234.046843974 -234.046843974 Force two-norm initial, final = 0.553858 0.0394598 Force max component initial, final = 0.531661 0.0267384 Final line search alpha, max atom move = 7.56066e-06 2.0216e-07 Iterations, force evaluations = 92 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088809 | 0.088809 | 0.088809 | 0.0 | 62.35 Neigh | 0.039255 | 0.039255 | 0.039255 | 0.0 | 27.56 Comm | 0.005322 | 0.005322 | 0.005322 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.08 Other | | 0.008927 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 98 Dangerous builds = 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 : 27472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27472 -234.03676 -234.03676 29.467821 18.781079 3.6836781 65.938705 -234.03676 0 27500 -234.03697 -234.03697 3.1336415 2.597257 4.9988795 1.804788 -234.03697 0 27502 -234.03697 -234.03697 3.1271824 2.5908871 4.991649 1.7990111 -234.03697 0 Loop time of 0.0820532 on 1 procs for 30 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.036763819 -234.036966538 -234.036966538 Force two-norm initial, final = 0.154074 0.0149085 Force max component initial, final = 0.14501 0.0109789 Final line search alpha, max atom move = 5.55931e-05 6.10352e-07 Iterations, force evaluations = 30 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064118 | 0.064118 | 0.064118 | 0.0 | 78.14 Neigh | 0.0085454 | 0.0085454 | 0.0085454 | 0.0 | 10.41 Comm | 0.0025656 | 0.0025656 | 0.0025656 | 0.0 | 3.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.09 Other | | 0.006726 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27502 -233.99809 -233.99809 73.401659 -17.571204 16.640854 221.13533 -233.99809 0 27522 -234.00002 -234.00002 6.90768 5.8006772 5.7128598 9.2095029 -234.00002 0 Loop time of 0.0739861 on 1 procs for 20 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.998092907 -234.000020691 -234.000020691 Force two-norm initial, final = 0.500196 0.0326467 Force max component initial, final = 0.486351 0.0202499 Final line search alpha, max atom move = 7.53525e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061198 | 0.061198 | 0.061198 | 0.0 | 82.71 Neigh | 0.0084376 | 0.0084376 | 0.0084376 | 0.0 | 11.40 Comm | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.06 Other | | 0.00281 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 27522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27522 -233.965 -233.965 69.228234 -13.306535 16.129143 204.86209 -233.965 0 27592 -233.96784 -233.96784 -3.7131166 -3.9909586 -5.2534013 -1.8949897 -233.96784 0 Loop time of 0.231637 on 1 procs for 70 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.965003993 -233.967842723 -233.967842723 Force two-norm initial, final = 0.464144 0.0201184 Force max component initial, final = 0.450652 0.0115588 Final line search alpha, max atom move = 1.97209e-05 2.27951e-07 Iterations, force evaluations = 70 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16227 | 0.16227 | 0.16227 | 0.0 | 70.05 Neigh | 0.042368 | 0.042368 | 0.042368 | 0.0 | 18.29 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 8.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Other | | 0.007583 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 72 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27592 -233.9388 -233.9388 45.021946 -25.553476 3.5633197 157.05599 -233.9388 0 27600 -233.93952 -233.93952 46.361848 76.657478 -17.00829 79.436355 -233.93952 0 27625 -233.94 -233.94 6.7631458 6.1959494 3.1590028 10.934485 -233.94 0 Loop time of 0.104237 on 1 procs for 33 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.938804766 -233.939995624 -233.939995624 Force two-norm initial, final = 0.356695 0.03607 Force max component initial, final = 0.34557 0.0240554 Final line search alpha, max atom move = 6.34318e-06 1.52588e-07 Iterations, force evaluations = 33 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069649 | 0.069649 | 0.069649 | 0.0 | 66.82 Neigh | 0.028767 | 0.028767 | 0.028767 | 0.0 | 27.60 Comm | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 1.92 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.05 Other | | 0.003738 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 27625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27625 -233.91632 -233.91632 41.454236 -20.541003 10.56426 134.33945 -233.91632 0 27683 -233.91752 -233.91752 1.2746177 8.9177726 -0.95640388 -4.1375156 -233.91752 0 Loop time of 0.108973 on 1 procs for 58 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.916319866 -233.917522327 -233.917522327 Force two-norm initial, final = 0.305987 0.0248996 Force max component initial, final = 0.295628 0.0196304 Final line search alpha, max atom move = 1.65135e-05 3.24166e-07 Iterations, force evaluations = 58 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064475 | 0.064475 | 0.064475 | 0.0 | 59.17 Neigh | 0.034278 | 0.034278 | 0.034278 | 0.0 | 31.46 Comm | 0.0035114 | 0.0035114 | 0.0035114 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.07 Other | | 0.006637 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 27683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27683 -233.89917 -233.89917 23.928208 -18.928153 4.6995539 86.013223 -233.89917 0 27700 -233.89958 -233.89958 -0.69680757 2.5827814 1.0172831 -5.6904872 -233.89958 0 27748 -233.89982 -233.89982 0.15380673 -0.89573069 -0.0067715652 1.3639225 -233.89982 0 Loop time of 0.0958321 on 1 procs for 65 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 = -233.899170856 -233.89982256 -233.89982256 Force two-norm initial, final = 0.19884 0.00673918 Force max component initial, final = 0.189306 0.00300165 Final line search alpha, max atom move = 0.000244141 7.32825e-07 Iterations, force evaluations = 65 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061622 | 0.061622 | 0.061622 | 0.0 | 64.30 Neigh | 0.024254 | 0.024254 | 0.024254 | 0.0 | 25.31 Comm | 0.0036905 | 0.0036905 | 0.0036905 | 0.0 | 3.85 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.07 Other | | 0.006178 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 27748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27748 -233.88743 -233.88743 13.537263 -22.656792 3.6597813 59.608798 -233.88743 0 27768 -233.88756 -233.88756 4.131387 4.0994819 4.5254908 3.7691883 -233.88756 0 Loop time of 0.0345099 on 1 procs for 20 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.887433663 -233.887561521 -233.887561521 Force two-norm initial, final = 0.142589 0.0181107 Force max component initial, final = 0.131205 0.00996134 Final line search alpha, max atom move = 1.92004e-05 1.91262e-07 Iterations, force evaluations = 20 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025115 | 0.025115 | 0.025115 | 0.0 | 72.77 Neigh | 0.0058551 | 0.0058551 | 0.0058551 | 0.0 | 16.97 Comm | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.00238 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 27768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27768 -233.8815 -233.8815 10.377599 -6.6604037 5.8689477 31.924254 -233.8815 0 27769 -233.8815 -233.8815 10.377599 -6.6604037 5.8689477 31.924254 -233.8815 0 Loop time of 0.0151298 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.881500028 -233.881500028 -233.881500028 Force two-norm initial, final = 0.0754001 0.0754001 Force max component initial, final = 0.0702708 0.0702708 Final line search alpha, max atom move = 2.17143e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012897 | 0.012897 | 0.012897 | 0.0 | 85.24 Neigh | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 4.17 Comm | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001184 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 27769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27769 -233.88215 -233.88215 9.8774032 -4.1900002 4.570183 29.252027 -233.88215 0 27770 -233.88215 -233.88215 9.8774032 -4.1900002 4.570183 29.252027 -233.88215 0 Loop time of 0.013741 on 1 procs for 1 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.882152814 -233.882152814 -233.882152814 Force two-norm initial, final = 0.0682432 0.0682432 Force max component initial, final = 0.0643888 0.0643888 Final line search alpha, max atom move = 2.36979e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01167 | 0.01167 | 0.01167 | 0.0 | 84.93 Neigh | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 4.65 Comm | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.001055 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 27770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27770 -233.88943 -233.88943 2.8345766 11.414208 0.78110866 -3.6915867 -233.88943 0 27774 -233.88944 -233.88944 -1.1264623 -2.9408623 -1.2589489 0.82042426 -233.88944 0 Loop time of 0.0178559 on 1 procs for 4 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.889433822 -233.889436492 -233.889436492 Force two-norm initial, final = 0.027389 0.0101515 Force max component initial, final = 0.0251247 0.00647312 Final line search alpha, max atom move = 0.00012207 7.90176e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014937 | 0.014937 | 0.014937 | 0.0 | 83.65 Neigh | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 5.56 Comm | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001368 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 27774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27774 -233.90263 -233.90263 -15.755325 21.92918 -7.3315687 -61.863588 -233.90263 0 27783 -233.90274 -233.90274 0.14177845 -3.0321855 -5.148781 8.6063019 -233.90274 0 Loop time of 0.024585 on 1 procs for 9 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.902629021 -233.902744135 -233.902744135 Force two-norm initial, final = 0.147434 0.0244575 Force max component initial, final = 0.136174 0.0189463 Final line search alpha, max atom move = 1.95924e-05 3.71203e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018138 | 0.018138 | 0.018138 | 0.0 | 73.78 Neigh | 0.0039711 | 0.0039711 | 0.0039711 | 0.0 | 16.15 Comm | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.001667 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 27783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27783 -233.92103 -233.92103 -23.328714 25.533511 -12.943074 -82.57658 -233.92103 0 27794 -233.92132 -233.92132 10.148091 5.0739763 10.856965 14.513331 -233.92132 0 Loop time of 0.0347199 on 1 procs for 11 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.921025062 -233.921321188 -233.921321188 Force two-norm initial, final = 0.196342 0.0440328 Force max component initial, final = 0.181757 0.0319483 Final line search alpha, max atom move = 5.07505e-06 1.62139e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025042 | 0.025042 | 0.025042 | 0.0 | 72.13 Neigh | 0.0058568 | 0.0058568 | 0.0058568 | 0.0 | 16.87 Comm | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002631 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 27794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27794 -233.94382 -233.94382 -24.357437 30.424108 1.6639436 -105.16036 -233.94382 0 27800 -233.94433 -233.94433 127.52138 113.43354 125.99188 143.13871 -233.94433 0 27842 -233.94482 -233.94482 3.5590556 5.3224027 -4.2734475 9.6282116 -233.94482 0 Loop time of 0.147845 on 1 procs for 48 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943820655 -233.944816124 -233.944816124 Force two-norm initial, final = 0.248066 0.027157 Force max component initial, final = 0.231442 0.0211931 Final line search alpha, max atom move = 1.43998e-05 3.05176e-07 Iterations, force evaluations = 48 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084257 | 0.084257 | 0.084257 | 0.0 | 56.99 Neigh | 0.042644 | 0.042644 | 0.042644 | 0.0 | 28.84 Comm | 0.0032218 | 0.0032218 | 0.0032218 | 0.0 | 2.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.06 Other | | 0.01761 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27842 -233.97154 -233.97154 -44.423016 23.8315 -14.807903 -142.29264 -233.97154 0 27875 -233.97267 -233.97267 7.6807193 14.619655 11.149776 -2.7272728 -233.97267 0 Loop time of 0.0883491 on 1 procs for 33 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.971538821 -233.972671138 -233.972671138 Force two-norm initial, final = 0.326645 0.0431016 Force max component initial, final = 0.313127 0.0321616 Final line search alpha, max atom move = 5.28275e-06 1.69902e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060744 | 0.060744 | 0.060744 | 0.0 | 68.75 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 24.81 Comm | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.06 Other | | 0.00375 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 27875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27875 -234.0028 -234.0028 -51.216607 28.204775 -0.30980418 -181.54479 -234.0028 0 27900 -234.00461 -234.00461 -6.705902 4.7414424 -24.182937 -0.6762117 -234.00461 0 27903 -234.00461 -234.00461 9.1680184 21.427375 8.0274048 -1.9507244 -234.00461 0 Loop time of 0.051532 on 1 procs for 28 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.002798591 -234.00461482 -234.00461482 Force two-norm initial, final = 0.414113 0.0574121 Force max component initial, final = 0.399436 0.0471276 Final line search alpha, max atom move = 3.23776e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033843 | 0.033843 | 0.033843 | 0.0 | 65.67 Neigh | 0.012639 | 0.012639 | 0.012639 | 0.0 | 24.53 Comm | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003163 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 34 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 : 27903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27903 -234.03821 -234.03821 -58.426232 35.481543 -4.5111098 -206.24913 -234.03821 0 27993 -234.04179 -234.04179 1.9619496 2.7581452 -2.454205 5.5819085 -234.04179 0 Loop time of 0.133902 on 1 procs for 90 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.03820571 -234.041789899 -234.041789899 Force two-norm initial, final = 0.467715 0.0191051 Force max component initial, final = 0.45369 0.012282 Final line search alpha, max atom move = 2.86196e-05 3.51507e-07 Iterations, force evaluations = 90 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088415 | 0.088415 | 0.088415 | 0.0 | 66.03 Neigh | 0.031714 | 0.031714 | 0.031714 | 0.0 | 23.68 Comm | 0.0049045 | 0.0049045 | 0.0049045 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.09 Other | | 0.008752 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 27993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27993 -234.07818 -234.07818 -73.202694 16.005081 -15.75 -219.86316 -234.07818 0 28000 -234.08012 -234.08012 -22.381949 2.9313972 -72.746365 2.6691222 -234.08012 0 28036 -234.08106 -234.08106 9.893575 14.765885 14.376588 0.53825234 -234.08106 0 Loop time of 0.0624232 on 1 procs for 43 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.078178387 -234.08105852 -234.08105852 Force two-norm initial, final = 0.498592 0.0494954 Force max component initial, final = 0.483526 0.0324562 Final line search alpha, max atom move = 3.06784e-06 9.95703e-08 Iterations, force evaluations = 43 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043461 | 0.043461 | 0.043461 | 0.0 | 69.62 Neigh | 0.012875 | 0.012875 | 0.012875 | 0.0 | 20.63 Comm | 0.0022054 | 0.0022054 | 0.0022054 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.003815 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 38 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 : 28036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28036 -234.11909 -234.11909 -73.608855 18.712817 1.0629402 -240.60232 -234.11909 0 28100 -234.12247 -234.12247 4.5900162 35.509562 -50.93637 29.196857 -234.12247 0 28118 -234.12284 -234.12284 17.400765 15.561209 8.3500867 28.290998 -234.12284 0 Loop time of 0.122299 on 1 procs for 82 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.119092237 -234.122843666 -234.122843666 Force two-norm initial, final = 0.542249 0.0743296 Force max component initial, final = 0.528984 0.0622221 Final line search alpha, max atom move = 1.18393e-06 7.36665e-08 Iterations, force evaluations = 82 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078874 | 0.078874 | 0.078874 | 0.0 | 64.49 Neigh | 0.031219 | 0.031219 | 0.031219 | 0.0 | 25.53 Comm | 0.0045617 | 0.0045617 | 0.0045617 | 0.0 | 3.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.07 Other | | 0.007536 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 81 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28118 -234.16083 -234.16083 -72.444604 3.0165411 -2.4182712 -217.93208 -234.16083 0 28146 -234.16419 -234.16419 7.8186453 19.282921 -0.78431241 4.9573267 -234.16419 0 Loop time of 0.050456 on 1 procs for 28 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.160834838 -234.164191232 -234.164191232 Force two-norm initial, final = 0.494134 0.0508713 Force max component initial, final = 0.478999 0.0423625 Final line search alpha, max atom move = 3.60195e-06 1.52588e-07 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035728 | 0.035728 | 0.035728 | 0.0 | 70.81 Neigh | 0.0091066 | 0.0091066 | 0.0091066 | 0.0 | 18.05 Comm | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.003989 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 28146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28146 -234.20044 -234.20044 -83.855649 -13.028879 -5.751857 -232.78621 -234.20044 0 28200 -234.20506 -234.20506 -15.99333 -9.5806552 -15.05377 -23.345566 -234.20506 0 28221 -234.2054 -234.2054 5.5204138 5.250372 4.5799426 6.7309268 -234.2054 0 Loop time of 0.100265 on 1 procs for 75 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.200435737 -234.205398597 -234.205398597 Force two-norm initial, final = 0.523163 0.0264321 Force max component initial, final = 0.51151 0.0147948 Final line search alpha, max atom move = 1.00961e-05 1.4937e-07 Iterations, force evaluations = 75 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06532 | 0.06532 | 0.06532 | 0.0 | 65.15 Neigh | 0.025541 | 0.025541 | 0.025541 | 0.0 | 25.47 Comm | 0.0035996 | 0.0035996 | 0.0035996 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.07 Other | | 0.005717 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 28221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28221 -234.23761 -234.23761 -81.932046 -47.1195 9.1227964 -207.79943 -234.23761 0 28255 -234.24025 -234.24025 4.3422551 14.001095 2.3687052 -3.3430345 -234.24025 0 Loop time of 0.052901 on 1 procs for 34 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237607135 -234.240248951 -234.240248951 Force two-norm initial, final = 0.478693 0.0376622 Force max component initial, final = 0.456477 0.0307477 Final line search alpha, max atom move = 4.83524e-06 1.48673e-07 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037468 | 0.037468 | 0.037468 | 0.0 | 70.83 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 19.32 Comm | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.00342 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 29 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 : 28255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28255 -234.26444 -234.26444 -68.951668 -54.19539 19.639068 -172.29868 -234.26444 0 28300 -234.26732 -234.26732 25.725905 -67.096563 108.39793 35.876344 -234.26732 0 28325 -234.26843 -234.26843 5.7438069 5.6006707 5.7510602 5.8796899 -234.26843 0 Loop time of 0.0991299 on 1 procs for 70 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264442148 -234.268431605 -234.268431605 Force two-norm initial, final = 0.409115 0.0320516 Force max component initial, final = 0.378401 0.0129159 Final line search alpha, max atom move = 1.1814e-05 1.52588e-07 Iterations, force evaluations = 70 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065862 | 0.065862 | 0.065862 | 0.0 | 66.44 Neigh | 0.023326 | 0.023326 | 0.023326 | 0.0 | 23.53 Comm | 0.0034962 | 0.0034962 | 0.0034962 | 0.0 | 3.53 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.08 Other | | 0.006341 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 28325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28325 -234.28334 -234.28334 -46.655724 -72.99703 40.06521 -107.03535 -234.28334 0 28344 -234.28407 -234.28407 8.0806591 10.688719 2.9128997 10.640359 -234.28407 0 Loop time of 0.079248 on 1 procs for 19 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.283344799 -234.284069075 -234.284069075 Force two-norm initial, final = 0.303357 0.0360366 Force max component initial, final = 0.23502 0.0234706 Final line search alpha, max atom move = 5.13327e-06 1.20481e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04487 | 0.04487 | 0.04487 | 0.0 | 56.62 Neigh | 0.0082524 | 0.0082524 | 0.0082524 | 0.0 | 10.41 Comm | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.05 Other | | 0.02472 | | | 31.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28344 -234.2872 -234.2872 -16.481867 -68.203421 52.233526 -33.475705 -234.2872 0 28357 -234.28736 -234.28736 2.7826509 -19.455387 4.6721068 23.131233 -234.28736 0 Loop time of 0.0661099 on 1 procs for 13 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287204489 -234.287364306 -234.287364306 Force two-norm initial, final = 0.204433 0.0684482 Force max component initial, final = 0.149736 0.0507878 Final line search alpha, max atom move = 1.71138e-06 8.69171e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058659 | 0.058659 | 0.058659 | 0.0 | 88.73 Neigh | 0.0040822 | 0.0040822 | 0.0040822 | 0.0 | 6.17 Comm | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.04 Other | | 0.002344 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 28357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28357 -234.28011 -234.28011 6.9643945 -89.588928 66.049134 44.432978 -234.28011 0 28361 -234.28019 -234.28019 0.5254321 -0.63077305 -0.20949004 2.4165594 -234.28019 0 Loop time of 0.01899 on 1 procs for 4 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.280108996 -234.280190154 -234.280190154 Force two-norm initial, final = 0.263333 0.0122807 Force max component initial, final = 0.196677 0.00530455 Final line search alpha, max atom move = 6.10352e-05 3.23764e-07 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016222 | 0.016222 | 0.016222 | 0.0 | 85.42 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 3.65 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.14 Other | | 0.001548 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 28361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28361 -234.26563 -234.26563 30.600759 -55.863331 69.35746 78.308148 -234.26563 0 28371 -234.26593 -234.26593 12.694665 18.783155 4.7091807 14.591659 -234.26593 0 Loop time of 0.032872 on 1 procs for 10 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265625196 -234.265927027 -234.265927027 Force two-norm initial, final = 0.263772 0.0545538 Force max component initial, final = 0.171915 0.0412526 Final line search alpha, max atom move = 3.69887e-06 1.52588e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023651 | 0.023651 | 0.023651 | 0.0 | 71.95 Neigh | 0.0059218 | 0.0059218 | 0.0059218 | 0.0 | 18.01 Comm | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002198 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 28371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28371 -234.24802 -234.24802 62.245307 -18.70104 76.649354 128.78761 -234.24802 0 28400 -234.24871 -234.24871 4.9121719 6.0383381 6.8434558 1.8547217 -234.24871 0 28437 -234.24871 -234.24871 4.833343 5.9547521 6.7581711 1.7871058 -234.24871 0 Loop time of 0.162762 on 1 procs for 66 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248016607 -234.248712235 -234.248712235 Force two-norm initial, final = 0.335917 0.0227004 Force max component initial, final = 0.282748 0.0148377 Final line search alpha, max atom move = 2.05676e-05 3.05176e-07 Iterations, force evaluations = 66 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1314 | 0.1314 | 0.1314 | 0.0 | 80.73 Neigh | 0.01183 | 0.01183 | 0.01183 | 0.0 | 7.27 Comm | 0.0049689 | 0.0049689 | 0.0049689 | 0.0 | 3.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.10 Other | | 0.01437 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28437 -234.23108 -234.23108 65.568837 -15.560722 75.541154 136.72608 -234.23108 0 28475 -234.23209 -234.23209 -1.6509883 -2.6702819 -1.3948068 -0.88787624 -234.23209 0 Loop time of 0.071816 on 1 procs for 38 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.231082103 -234.232087973 -234.232087973 Force two-norm initial, final = 0.349887 0.00995837 Force max component initial, final = 0.300219 0.00586548 Final line search alpha, max atom move = 0.00012207 7.16001e-07 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051471 | 0.051471 | 0.051471 | 0.0 | 71.67 Neigh | 0.012309 | 0.012309 | 0.012309 | 0.0 | 17.14 Comm | 0.0024216 | 0.0024216 | 0.0024216 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.005548 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 28475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28475 -234.21736 -234.21736 62.679616 -9.9416869 59.302649 138.67789 -234.21736 0 28495 -234.21806 -234.21806 -0.35224436 5.4504354 -6.6333274 0.12615893 -234.21806 0 Loop time of 0.0361421 on 1 procs for 20 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217357455 -234.218059653 -234.218059653 Force two-norm initial, final = 0.337533 0.0226166 Force max component initial, final = 0.304557 0.014569 Final line search alpha, max atom move = 2.12618e-05 3.09763e-07 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024933 | 0.024933 | 0.024933 | 0.0 | 68.99 Neigh | 0.0075676 | 0.0075676 | 0.0075676 | 0.0 | 20.94 Comm | 0.001344 | 0.001344 | 0.001344 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.14 Other | | 0.002247 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 28495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28495 -234.20683 -234.20683 63.406633 11.736341 43.865462 134.61809 -234.20683 0 28500 -234.20705 -234.20705 122.21622 64.070208 38.939218 263.63925 -234.20705 0 28511 -234.2078 -234.2078 19.04562 32.357472 17.104302 7.6750853 -234.2078 0 Loop time of 0.032171 on 1 procs for 16 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.206830655 -234.207795587 -234.207795587 Force two-norm initial, final = 0.319124 0.0840256 Force max component initial, final = 0.295687 0.0710909 Final line search alpha, max atom move = 9.72692e-07 6.91495e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02399 | 0.02399 | 0.02399 | 0.0 | 74.57 Neigh | 0.0047669 | 0.0047669 | 0.0047669 | 0.0 | 14.82 Comm | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 3.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002294 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28511 -234.20062 -234.20062 75.814081 49.241902 54.476599 123.72374 -234.20062 0 28524 -234.20153 -234.20153 10.702045 8.5458895 3.9941077 19.566139 -234.20153 0 Loop time of 0.0347321 on 1 procs for 13 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.200617652 -234.201527679 -234.201527679 Force two-norm initial, final = 0.321221 0.0520942 Force max component initial, final = 0.271789 0.0429815 Final line search alpha, max atom move = 2.65663e-06 1.14186e-07 Iterations, force evaluations = 13 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021873 | 0.021873 | 0.021873 | 0.0 | 62.97 Neigh | 0.0092552 | 0.0092552 | 0.0092552 | 0.0 | 26.65 Comm | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002243 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 22 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 : 28524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28524 -234.19793 -234.19793 52.450679 26.793822 26.890899 103.66732 -234.19793 0 28575 -234.19921 -234.19921 2.4886989 2.5433567 3.3724793 1.5502607 -234.19921 0 Loop time of 0.0743849 on 1 procs for 51 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197934479 -234.199207503 -234.199207503 Force two-norm initial, final = 0.247108 0.0158724 Force max component initial, final = 0.227767 0.00741132 Final line search alpha, max atom move = 3.05176e-05 2.26175e-07 Iterations, force evaluations = 51 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051145 | 0.051145 | 0.051145 | 0.0 | 68.76 Neigh | 0.015856 | 0.015856 | 0.015856 | 0.0 | 21.32 Comm | 0.0025623 | 0.0025623 | 0.0025623 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.004763 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 47 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 : 28575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28575 -234.1986 -234.1986 21.023648 11.331176 11.083463 40.656304 -234.1986 0 28576 -234.1986 -234.1986 21.023648 11.331176 11.083463 40.656304 -234.1986 0 Loop time of 0.0127759 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.198602 -234.198602 -234.198602 Force two-norm initial, final = 0.0969624 0.0969624 Force max component initial, final = 0.0893374 0.0893374 Final line search alpha, max atom move = 8.53998e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010847 | 0.010847 | 0.010847 | 0.0 | 84.90 Neigh | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 4.96 Comm | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.11 Other | | 0.0009363 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 28576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28576 -234.19996 -234.19996 14.945054 6.5064317 4.201434 34.127296 -234.19996 0 28585 -234.20002 -234.20002 8.8355347 7.9698449 11.715482 6.8212768 -234.20002 0 Loop time of 0.0260792 on 1 procs for 9 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.199963873 -234.200017933 -234.200017933 Force two-norm initial, final = 0.0782049 0.0372271 Force max component initial, final = 0.0749907 0.0257448 Final line search alpha, max atom move = 8.18125e-06 2.10625e-07 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019532 | 0.019532 | 0.019532 | 0.0 | 74.90 Neigh | 0.0038164 | 0.0038164 | 0.0038164 | 0.0 | 14.63 Comm | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001903 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 10 Dangerous builds = 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 : 28585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28585 -234.20352 -234.20352 -17.657318 -4.3502295 -9.1708008 -39.450925 -234.20352 0 28600 -234.2037 -234.2037 26.924384 39.72962 22.555712 18.487821 -234.2037 0 28605 -234.2037 -234.2037 -1.9725701 -1.0379063 -0.12696967 -4.7528343 -234.2037 0 Loop time of 0.041961 on 1 procs for 20 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203521999 -234.203704104 -234.203704104 Force two-norm initial, final = 0.0930687 0.0137778 Force max component initial, final = 0.0866898 0.0104442 Final line search alpha, max atom move = 6.10352e-05 6.37463e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02794 | 0.02794 | 0.02794 | 0.0 | 66.58 Neigh | 0.0096784 | 0.0096784 | 0.0096784 | 0.0 | 23.07 Comm | 0.001508 | 0.001508 | 0.001508 | 0.0 | 3.59 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002786 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 28605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28605 -234.20991 -234.20991 -41.254022 -10.665543 -33.789052 -79.30747 -234.20991 0 28612 -234.21017 -234.21017 50.008315 69.058816 68.811797 12.154331 -234.21017 0 Loop time of 0.021878 on 1 procs for 7 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209906097 -234.210168426 -234.210168426 Force two-norm initial, final = 0.195546 0.216479 Force max component initial, final = 0.174263 0.151717 Final line search alpha, max atom move = 1.89553e-07 2.87585e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017651 | 0.017651 | 0.017651 | 0.0 | 80.68 Neigh | 0.001992 | 0.001992 | 0.001992 | 0.0 | 9.10 Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001549 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 6 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 : 28612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28612 -234.21926 -234.21926 4.7535444 68.764396 24.648671 -79.152435 -234.21926 0 28620 -234.22001 -234.22001 17.970943 4.2474529 22.667544 26.997831 -234.22001 0 Loop time of 0.032964 on 1 procs for 8 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219262459 -234.220008826 -234.220008826 Force two-norm initial, final = 0.24503 0.0809369 Force max component initial, final = 0.173885 0.0593253 Final line search alpha, max atom move = 1.28603e-06 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025048 | 0.025048 | 0.025048 | 0.0 | 75.99 Neigh | 0.0040803 | 0.0040803 | 0.0040803 | 0.0 | 12.38 Comm | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002793 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 8 Dangerous builds = 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 : 28620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28620 -234.23234 -234.23234 -30.015452 14.506884 -30.592637 -73.960603 -234.23234 0 28631 -234.23311 -234.23311 1.201874 1.7549833 10.267527 -8.416888 -234.23311 0 Loop time of 0.027303 on 1 procs for 11 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.232340848 -234.233108591 -234.233108591 Force two-norm initial, final = 0.187703 0.0384891 Force max component initial, final = 0.162471 0.0225543 Final line search alpha, max atom move = 6.65406e-06 1.50078e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021852 | 0.021852 | 0.021852 | 0.0 | 80.03 Neigh | 0.0026076 | 0.0026076 | 0.0026076 | 0.0 | 9.55 Comm | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002023 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28631 -234.24764 -234.24764 -45.046313 22.118716 -48.850044 -108.40761 -234.24764 0 28656 -234.24869 -234.24869 3.1385942 -13.179254 11.799471 10.795566 -234.24869 0 Loop time of 0.046941 on 1 procs for 25 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247638554 -234.248686716 -234.248686716 Force two-norm initial, final = 0.271334 0.0547242 Force max component initial, final = 0.23812 0.028938 Final line search alpha, max atom move = 2.10398e-06 6.08849e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033858 | 0.033858 | 0.033858 | 0.0 | 72.13 Neigh | 0.0083797 | 0.0083797 | 0.0083797 | 0.0 | 17.85 Comm | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.11 Other | | 0.003066 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 28656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28656 -234.26413 -234.26413 -36.042111 21.994039 -52.04259 -78.077783 -234.26413 0 28666 -234.26431 -234.26431 -3.3049826 -4.6343828 -4.1152445 -1.1653204 -234.26431 0 Loop time of 0.0248759 on 1 procs for 10 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 = -234.264131288 -234.26430739 -234.26430739 Force two-norm initial, final = 0.213587 0.0196112 Force max component initial, final = 0.171476 0.0101752 Final line search alpha, max atom move = 3.05176e-05 3.10522e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018395 | 0.018395 | 0.018395 | 0.0 | 73.95 Neigh | 0.00402 | 0.00402 | 0.00402 | 0.0 | 16.16 Comm | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.12 Other | | 0.001631 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 28666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28666 -234.27627 -234.27627 -26.050569 45.005758 -64.261681 -58.895785 -234.27627 0 28669 -234.27631 -234.27631 -12.828961 -13.960406 -18.574359 -5.9521173 -234.27631 0 Loop time of 0.0161099 on 1 procs for 3 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276272526 -234.276311023 -234.276311023 Force two-norm initial, final = 0.218247 0.0630984 Force max component initial, final = 0.141122 0.0407962 Final line search alpha, max atom move = 2.63672e-06 1.07568e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013868 | 0.013868 | 0.013868 | 0.0 | 86.08 Neigh | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 3.90 Comm | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001186 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 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 : 28669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28669 -234.28149 -234.28149 -13.646622 48.810936 -70.729276 -19.021527 -234.28149 0 28671 -234.28152 -234.28152 44.33199 62.23842 27.129744 43.627808 -234.28152 0 Loop time of 0.0160089 on 1 procs for 2 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 = -234.281486379 -234.281517504 -234.281517504 Force two-norm initial, final = 0.197515 0.181809 Force max component initial, final = 0.15532 0.136635 Final line search alpha, max atom move = 3.48238e-07 4.75816e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014436 | 0.014436 | 0.014436 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001181 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 28671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28671 -234.277 -234.277 68.185977 133.3049 -14.337732 85.590766 -234.277 0 28689 -234.27727 -234.27727 14.529085 15.581683 15.845255 12.160317 -234.27727 0 Loop time of 0.0386639 on 1 procs for 18 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276999608 -234.277268837 -234.277268837 Force two-norm initial, final = 0.349892 0.0572534 Force max component initial, final = 0.292696 0.0348069 Final line search alpha, max atom move = 8.36242e-06 2.9107e-07 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028671 | 0.028671 | 0.028671 | 0.0 | 74.15 Neigh | 0.005903 | 0.005903 | 0.005903 | 0.0 | 15.27 Comm | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002808 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 14 Dangerous builds = 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 : 28689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28689 -234.26062 -234.26062 63.325379 87.339022 -13.792506 116.42962 -234.26062 0 28700 -234.26103 -234.26103 4.3273231 7.0331148 2.5469035 3.4019512 -234.26103 0 28706 -234.26108 -234.26108 7.0575214 7.789753 2.077651 11.30516 -234.26108 0 Loop time of 0.0338361 on 1 procs for 17 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260620583 -234.261075464 -234.261075464 Force two-norm initial, final = 0.32459 0.031396 Force max component initial, final = 0.255674 0.024824 Final line search alpha, max atom move = 7.49966e-06 1.86172e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024061 | 0.024061 | 0.024061 | 0.0 | 71.11 Neigh | 0.0061352 | 0.0061352 | 0.0061352 | 0.0 | 18.13 Comm | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 3.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002404 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 28706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28706 -234.23243 -234.23243 77.159751 69.319773 -14.139244 176.29872 -234.23243 0 28734 -234.23399 -234.23399 3.0673956 6.8784254 -0.032323517 2.356085 -234.23399 0 Loop time of 0.0550542 on 1 procs for 28 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.232430552 -234.233986354 -234.233986354 Force two-norm initial, final = 0.427085 0.0212498 Force max component initial, final = 0.387195 0.0151091 Final line search alpha, max atom move = 2.01981e-05 3.05176e-07 Iterations, force evaluations = 28 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038303 | 0.038303 | 0.038303 | 0.0 | 69.57 Neigh | 0.010818 | 0.010818 | 0.010818 | 0.0 | 19.65 Comm | 0.001941 | 0.001941 | 0.001941 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.003945 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28734 -234.19569 -234.19569 87.961765 50.767963 -4.2578289 217.37516 -234.19569 0 28761 -234.19858 -234.19858 4.5483924 2.4352653 6.1818461 5.0280658 -234.19858 0 Loop time of 0.044821 on 1 procs for 27 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.195691403 -234.198578791 -234.198578791 Force two-norm initial, final = 0.505553 0.028496 Force max component initial, final = 0.477496 0.0135843 Final line search alpha, max atom move = 1.12327e-05 1.52588e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030754 | 0.030754 | 0.030754 | 0.0 | 68.62 Neigh | 0.0095916 | 0.0095916 | 0.0095916 | 0.0 | 21.40 Comm | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.002841 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 25 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 : 28761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28761 -234.15457 -234.15457 96.137452 25.138929 11.052007 252.22142 -234.15457 0 28800 -234.15839 -234.15839 36.219488 41.375115 21.001736 46.281611 -234.15839 0 28812 -234.15846 -234.15846 7.5133865 -0.78304932 13.249137 10.074072 -234.15846 0 Loop time of 0.0831869 on 1 procs for 51 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.154566815 -234.158460109 -234.158460109 Force two-norm initial, final = 0.574277 0.0385146 Force max component initial, final = 0.554162 0.0291197 Final line search alpha, max atom move = 5.24002e-06 1.52588e-07 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050905 | 0.050905 | 0.050905 | 0.0 | 61.19 Neigh | 0.023912 | 0.023912 | 0.023912 | 0.0 | 28.75 Comm | 0.0032055 | 0.0032055 | 0.0032055 | 0.0 | 3.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.08 Other | | 0.005075 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 62 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 : 28812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28812 -234.11246 -234.11246 98.852615 2.1451323 24.191518 270.22119 -234.11246 0 28841 -234.11571 -234.11571 18.780477 10.334321 21.660639 24.34647 -234.11571 0 Loop time of 0.0542049 on 1 procs for 29 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.112456731 -234.115711274 -234.115711274 Force two-norm initial, final = 0.609905 0.0812442 Force max component initial, final = 0.593855 0.0534889 Final line search alpha, max atom move = 1.19264e-06 6.37933e-08 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035348 | 0.035348 | 0.035348 | 0.0 | 65.21 Neigh | 0.013232 | 0.013232 | 0.013232 | 0.0 | 24.41 Comm | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003571 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 28841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28841 -234.06875 -234.06875 106.66248 -3.0837043 35.215597 287.85555 -234.06875 0 28860 -234.07275 -234.07275 14.455562 14.931242 15.434642 13.000801 -234.07275 0 Loop time of 0.0356002 on 1 procs for 19 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.068754102 -234.07274896 -234.07274896 Force two-norm initial, final = 0.656002 0.0631839 Force max component initial, final = 0.632751 0.0339369 Final line search alpha, max atom move = 1.85594e-06 6.29848e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023628 | 0.023628 | 0.023628 | 0.0 | 66.37 Neigh | 0.0085013 | 0.0085013 | 0.0085013 | 0.0 | 23.88 Comm | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Other | | 0.002175 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 26 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 : 28860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28860 -234.02759 -234.02759 95.323573 -7.3372985 29.132398 264.17562 -234.02759 0 28900 -234.03395 -234.03395 -44.49541 -2.0646982 -68.991758 -62.429774 -234.03395 0 28967 -234.03528 -234.03528 8.4628211 4.1002416 12.587878 8.700344 -234.03528 0 Loop time of 0.140999 on 1 procs for 107 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.02759364 -234.035275075 -234.035275075 Force two-norm initial, final = 0.600766 0.0359286 Force max component initial, final = 0.580851 0.0276835 Final line search alpha, max atom move = 8.6897e-06 2.40562e-07 Iterations, force evaluations = 107 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08889 | 0.08889 | 0.08889 | 0.0 | 63.04 Neigh | 0.038423 | 0.038423 | 0.038423 | 0.0 | 27.25 Comm | 0.0052633 | 0.0052633 | 0.0052633 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.08 Other | | 0.008288 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 111 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 : 28967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28967 -234.02679 -234.02679 26.226319 14.272386 7.516199 56.890372 -234.02679 0 28977 -234.02689 -234.02689 8.6826343 -5.4276755 11.161142 20.314436 -234.02689 0 Loop time of 0.0332432 on 1 procs for 10 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.026791384 -234.026886407 -234.026886407 Force two-norm initial, final = 0.131926 0.0547037 Force max component initial, final = 0.12512 0.044678 Final line search alpha, max atom move = 3.41528e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023956 | 0.023956 | 0.023956 | 0.0 | 72.06 Neigh | 0.0057824 | 0.0057824 | 0.0057824 | 0.0 | 17.39 Comm | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002357 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28977 -233.98834 -233.98834 78.842654 -24.822592 21.034164 240.31639 -233.98834 0 29000 -233.99039 -233.99039 29.947454 -14.989398 30.317341 74.51442 -233.99039 0 29083 -233.9915 -233.9915 5.6736195 5.0317301 6.1132206 5.8759077 -233.9915 0 Loop time of 0.231329 on 1 procs for 106 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.988339077 -233.99149585 -233.99149585 Force two-norm initial, final = 0.541924 0.0250898 Force max component initial, final = 0.528563 0.0134485 Final line search alpha, max atom move = 1.78518e-05 2.4008e-07 Iterations, force evaluations = 106 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14564 | 0.14564 | 0.14564 | 0.0 | 62.96 Neigh | 0.069751 | 0.069751 | 0.069751 | 0.0 | 30.15 Comm | 0.0059946 | 0.0059946 | 0.0059946 | 0.0 | 2.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.06 Other | | 0.009775 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 114 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 : 29083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29083 -233.95846 -233.95846 63.398572 -13.569063 12.873616 190.89116 -233.95846 0 29100 -233.95959 -233.95959 -1.729843 -0.47670787 -0.093326174 -4.6194949 -233.95959 0 29128 -233.95969 -233.95969 6.2963132 3.2668751 2.1878644 13.4342 -233.95969 0 Loop time of 0.0695999 on 1 procs for 45 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.95846097 -233.959691817 -233.959691817 Force two-norm initial, final = 0.429353 0.0310939 Force max component initial, final = 0.419957 0.0295498 Final line search alpha, max atom move = 1.0117e-05 2.98955e-07 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04516 | 0.04516 | 0.04516 | 0.0 | 64.89 Neigh | 0.017531 | 0.017531 | 0.017531 | 0.0 | 25.19 Comm | 0.0025635 | 0.0025635 | 0.0025635 | 0.0 | 3.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004267 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 29128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29128 -233.93094 -233.93094 51.313731 -20.20859 7.0264946 167.12329 -233.93094 0 29160 -233.93195 -233.93195 7.2177453 9.3909783 6.1453907 6.1168671 -233.93195 0 Loop time of 0.0505781 on 1 procs for 32 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.930944637 -233.93194924 -233.93194924 Force two-norm initial, final = 0.377093 0.0342871 Force max component initial, final = 0.367735 0.0206703 Final line search alpha, max atom move = 6.30934e-06 1.30416e-07 Iterations, force evaluations = 32 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033893 | 0.033893 | 0.033893 | 0.0 | 67.01 Neigh | 0.011736 | 0.011736 | 0.011736 | 0.0 | 23.20 Comm | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003116 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29160 -233.9083 -233.9083 38.734725 -18.860739 9.8203152 125.2446 -233.9083 0 29177 -233.90867 -233.90867 6.754486 4.7374004 9.4726669 6.0533907 -233.90867 0 Loop time of 0.0285618 on 1 procs for 17 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.908302506 -233.90867104 -233.90867104 Force two-norm initial, final = 0.282356 0.0303835 Force max component initial, final = 0.275629 0.0208495 Final line search alpha, max atom move = 9.91524e-06 2.06728e-07 Iterations, force evaluations = 17 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020325 | 0.020325 | 0.020325 | 0.0 | 71.16 Neigh | 0.0054529 | 0.0054529 | 0.0054529 | 0.0 | 19.09 Comm | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.001808 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 16 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 : 29177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29177 -233.88985 -233.88985 28.171354 -23.840917 12.269643 96.085337 -233.88985 0 29200 -233.89053 -233.89053 39.650833 46.415634 35.043376 37.493489 -233.89053 0 29233 -233.89085 -233.89085 -1.4949274 -4.8571344 -7.7381126 8.1104647 -233.89085 0 Loop time of 0.074167 on 1 procs for 56 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.88985061 -233.890847298 -233.890847298 Force two-norm initial, final = 0.225097 0.0305098 Force max component initial, final = 0.211478 0.0178498 Final line search alpha, max atom move = 8.54844e-06 1.52588e-07 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049453 | 0.049453 | 0.049453 | 0.0 | 66.68 Neigh | 0.017615 | 0.017615 | 0.017615 | 0.0 | 23.75 Comm | 0.0026841 | 0.0026841 | 0.0026841 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.09 Other | | 0.004332 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29233 -233.87815 -233.87815 11.750497 -26.24826 -5.8256587 67.32541 -233.87815 0 29251 -233.87843 -233.87843 8.7732353 11.061449 -0.48694445 15.745201 -233.87843 0 Loop time of 0.0377252 on 1 procs for 18 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.878146551 -233.878433243 -233.878433243 Force two-norm initial, final = 0.163797 0.0431691 Force max component initial, final = 0.148194 0.0346547 Final line search alpha, max atom move = 4.78074e-06 1.65675e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026078 | 0.026078 | 0.026078 | 0.0 | 69.13 Neigh | 0.0077403 | 0.0077403 | 0.0077403 | 0.0 | 20.52 Comm | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002528 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 29251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29251 -233.87238 -233.87238 14.962762 1.1065832 0.0093906125 43.772311 -233.87238 0 29252 -233.87238 -233.87238 14.962762 1.1065832 0.0093906125 43.772311 -233.87238 0 Loop time of 0.0130658 on 1 procs for 1 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.872381463 -233.872381463 -233.872381463 Force two-norm initial, final = 0.0977482 0.0977482 Force max component initial, final = 0.0963532 0.0963532 Final line search alpha, max atom move = 7.91815e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011104 | 0.011104 | 0.011104 | 0.0 | 84.99 Neigh | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 4.83 Comm | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.24 Other | | 0.0009415 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 29252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29252 -233.87326 -233.87326 14.218756 4.035135 -1.3443081 39.96544 -233.87326 0 29253 -233.87326 -233.87326 14.218756 4.035135 -1.3443081 39.96544 -233.87326 0 Loop time of 0.016047 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.873258363 -233.873258363 -233.873258363 Force two-norm initial, final = 0.0897143 0.0897143 Force max component initial, final = 0.0879734 0.0879734 Final line search alpha, max atom move = 8.67239e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013557 | 0.013557 | 0.013557 | 0.0 | 84.49 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 4.99 Comm | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.00124 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 29253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29253 -233.88095 -233.88095 6.5300524 19.295345 -4.4456121 4.7404247 -233.88095 0 29254 -233.88095 -233.88095 6.5300524 19.295345 -4.4456121 4.7404247 -233.88095 0 Loop time of 0.0130351 on 1 procs for 1 steps with 116 atoms 122.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.880950422 -233.880950422 -233.880950422 Force two-norm initial, final = 0.0455747 0.0455747 Force max component initial, final = 0.0424736 0.0424736 Final line search alpha, max atom move = 3.59253e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011698 | 0.011698 | 0.011698 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.10 Other | | 0.001014 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 29254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29254 -233.89467 -233.89467 -8.2124949 44.021117 -8.8641349 -59.794466 -233.89467 0 29272 -233.89486 -233.89486 0.4640742 -2.3951956 0.21280078 3.5746174 -233.89486 0 Loop time of 0.0306919 on 1 procs for 18 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.89466502 -233.894857158 -233.894857158 Force two-norm initial, final = 0.167441 0.0115674 Force max component initial, final = 0.131622 0.00786944 Final line search alpha, max atom move = 6.10352e-05 4.80313e-07 Iterations, force evaluations = 18 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022197 | 0.022197 | 0.022197 | 0.0 | 72.32 Neigh | 0.005331 | 0.005331 | 0.005331 | 0.0 | 17.37 Comm | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.00207 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 29272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29272 -233.91379 -233.91379 -22.381405 26.753375 -4.9984412 -88.899148 -233.91379 0 29300 -233.91412 -233.91412 8.5056224 4.8939111 15.239424 5.3835324 -233.91412 0 Loop time of 0.0491989 on 1 procs for 28 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.913794512 -233.914115139 -233.914115139 Force two-norm initial, final = 0.208064 0.0382505 Force max component initial, final = 0.195679 0.0335423 Final line search alpha, max atom move = 6.0225e-06 2.02008e-07 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03295 | 0.03295 | 0.03295 | 0.0 | 66.97 Neigh | 0.01159 | 0.01159 | 0.01159 | 0.0 | 23.56 Comm | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.002902 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29300 -233.9372 -233.9372 -24.291295 31.668525 9.4940948 -114.0365 -233.9372 0 29310 -233.93779 -233.93779 10.982188 25.490934 8.6992413 -1.2436118 -233.93779 0 Loop time of 0.0290339 on 1 procs for 10 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.937196029 -233.937787588 -233.937787588 Force two-norm initial, final = 0.267708 0.0628695 Force max component initial, final = 0.250986 0.0560923 Final line search alpha, max atom move = 2.7203e-06 1.52588e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022549 | 0.022549 | 0.022549 | 0.0 | 77.67 Neigh | 0.0036097 | 0.0036097 | 0.0036097 | 0.0 | 12.43 Comm | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.001975 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29310 -233.96434 -233.96434 -33.838772 45.304236 2.0902323 -148.91078 -233.96434 0 29336 -233.96588 -233.96588 6.2871009 4.1536985 6.1459061 8.5616983 -233.96588 0 Loop time of 0.0449071 on 1 procs for 26 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.964338729 -233.965884039 -233.965884039 Force two-norm initial, final = 0.349444 0.0317728 Force max component initial, final = 0.327701 0.0188451 Final line search alpha, max atom move = 7.93013e-06 1.49444e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029227 | 0.029227 | 0.029227 | 0.0 | 65.08 Neigh | 0.011391 | 0.011391 | 0.011391 | 0.0 | 25.37 Comm | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.002605 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 33 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 : 29336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29336 -233.99605 -233.99605 -50.939528 18.720451 -2.2354027 -169.30363 -233.99605 0 29374 -233.99799 -233.99799 3.6503059 3.4819538 -0.23387047 7.7028345 -233.99799 0 Loop time of 0.0712731 on 1 procs for 38 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.996045422 -233.997988451 -233.997988451 Force two-norm initial, final = 0.384608 0.0224148 Force max component initial, final = 0.372519 0.0169518 Final line search alpha, max atom move = 1.24361e-05 2.10814e-07 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047701 | 0.047701 | 0.047701 | 0.0 | 66.93 Neigh | 0.016358 | 0.016358 | 0.016358 | 0.0 | 22.95 Comm | 0.0025637 | 0.0025637 | 0.0025637 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.004586 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 41 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 : 29374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29374 -234.03117 -234.03117 -63.733549 16.736003 -11.074719 -196.86193 -234.03117 0 29400 -234.03338 -234.03338 28.946574 9.9556985 23.313854 53.570169 -234.03338 0 29419 -234.0339 -234.0339 5.9806571 2.6457049 6.1132312 9.1830354 -234.0339 0 Loop time of 0.0636849 on 1 procs for 45 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.031173238 -234.03390231 -234.03390231 Force two-norm initial, final = 0.445498 0.0294459 Force max component initial, final = 0.433067 0.0202057 Final line search alpha, max atom move = 1.24614e-05 2.51792e-07 Iterations, force evaluations = 45 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04543 | 0.04543 | 0.04543 | 0.0 | 71.34 Neigh | 0.012115 | 0.012115 | 0.012115 | 0.0 | 19.02 Comm | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 3.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.003983 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 29419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29419 -234.06961 -234.06961 -70.403342 13.419413 -6.7972789 -217.83216 -234.06961 0 29468 -234.07315 -234.07315 12.307708 24.808587 7.7087886 4.4057479 -234.07315 0 Loop time of 0.119499 on 1 procs for 49 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.069605885 -234.07315065 -234.07315065 Force two-norm initial, final = 0.492346 0.060777 Force max component initial, final = 0.479078 0.0545349 Final line search alpha, max atom move = 2.25115e-06 1.22766e-07 Iterations, force evaluations = 49 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099493 | 0.099493 | 0.099493 | 0.0 | 83.26 Neigh | 0.012853 | 0.012853 | 0.012853 | 0.0 | 10.76 Comm | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.05 Other | | 0.004756 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 29468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29468 -234.11093 -234.11093 -73.399235 26.138315 -5.6158192 -240.7202 -234.11093 0 29500 -234.11422 -234.11422 15.501112 42.079024 -17.494472 21.918784 -234.11422 0 29501 -234.11422 -234.11422 15.501112 42.079024 -17.494472 21.918784 -234.11422 0 Loop time of 0.0840619 on 1 procs for 33 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.110925983 -234.114223296 -234.114223296 Force two-norm initial, final = 0.543179 0.116163 Force max component initial, final = 0.529257 0.0924695 Final line search alpha, max atom move = 8.91245e-07 8.24129e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063846 | 0.063846 | 0.063846 | 0.0 | 75.95 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 16.17 Comm | 0.0026827 | 0.0026827 | 0.0026827 | 0.0 | 3.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.07 Other | | 0.003859 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 33 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 : 29501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29501 -234.15286 -234.15286 -77.372679 27.322617 -28.217719 -231.22294 -234.15286 0 29538 -234.15722 -234.15722 14.488201 19.576742 11.333063 12.554797 -234.15722 0 Loop time of 0.0643959 on 1 procs for 37 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.152861236 -234.157223826 -234.157223826 Force two-norm initial, final = 0.526945 0.0641022 Force max component initial, final = 0.50822 0.0430007 Final line search alpha, max atom move = 2.22596e-06 9.57176e-08 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041692 | 0.041692 | 0.041692 | 0.0 | 64.74 Neigh | 0.01631 | 0.01631 | 0.01631 | 0.0 | 25.33 Comm | 0.0022707 | 0.0022707 | 0.0022707 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.004069 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29538 -234.1945 -234.1945 -79.967008 -14.664185 7.0811399 -232.31798 -234.1945 0 29600 -234.20076 -234.20076 -37.470821 -3.6126993 -87.557595 -21.24217 -234.20076 0 29658 -234.20215 -234.20215 3.6721196 1.2765845 1.7298964 8.009878 -234.20215 0 Loop time of 0.151928 on 1 procs for 120 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 = -234.194503763 -234.202151174 -234.202151174 Force two-norm initial, final = 0.522462 0.0206848 Force max component initial, final = 0.510472 0.0176062 Final line search alpha, max atom move = 1.52588e-05 2.68649e-07 Iterations, force evaluations = 120 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098944 | 0.098944 | 0.098944 | 0.0 | 65.13 Neigh | 0.03807 | 0.03807 | 0.03807 | 0.0 | 25.06 Comm | 0.0054684 | 0.0054684 | 0.0054684 | 0.0 | 3.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.07 Other | | 0.009315 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 29658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29658 -234.23721 -234.23721 -88.684409 -53.940782 8.3085754 -220.42102 -234.23721 0 29700 -234.23986 -234.23986 3.9867846 1.1829786 6.0173245 4.7600508 -234.23986 0 Loop time of 0.066426 on 1 procs for 42 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237209378 -234.239860411 -234.239860411 Force two-norm initial, final = 0.509575 0.0248246 Force max component initial, final = 0.484189 0.0132123 Final line search alpha, max atom move = 1.15489e-05 1.52588e-07 Iterations, force evaluations = 42 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045264 | 0.045264 | 0.045264 | 0.0 | 68.14 Neigh | 0.014374 | 0.014374 | 0.014374 | 0.0 | 21.64 Comm | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.07 Other | | 0.004292 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 29700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29700 -234.26779 -234.26779 -75.881192 -72.307338 25.816271 -181.15251 -234.26779 0 29768 -234.2705 -234.2705 3.7911893 2.4622188 0.1927566 8.7185925 -234.2705 0 Loop time of 0.0943141 on 1 procs for 68 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267786706 -234.270496236 -234.270496236 Force two-norm initial, final = 0.44077 0.0258381 Force max component initial, final = 0.397826 0.0191513 Final line search alpha, max atom move = 1.20134e-05 2.30072e-07 Iterations, force evaluations = 68 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062314 | 0.062314 | 0.062314 | 0.0 | 66.07 Neigh | 0.022429 | 0.022429 | 0.022429 | 0.0 | 23.78 Comm | 0.0033102 | 0.0033102 | 0.0033102 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.08 Other | | 0.006184 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 62 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 : 29768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29768 -234.28857 -234.28857 -54.687169 -82.129168 36.314487 -118.24682 -234.28857 0 29795 -234.2896 -234.2896 1.9144225 7.846428 4.0210525 -6.124213 -234.2896 0 Loop time of 0.0459321 on 1 procs for 27 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288570891 -234.289601062 -234.289601062 Force two-norm initial, final = 0.331456 0.025455 Force max component initial, final = 0.259624 0.0172286 Final line search alpha, max atom move = 1.28786e-05 2.21881e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031709 | 0.031709 | 0.031709 | 0.0 | 69.03 Neigh | 0.0097876 | 0.0097876 | 0.0097876 | 0.0 | 21.31 Comm | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.002803 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 29795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29795 -234.29616 -234.29616 -28.380621 -77.271424 56.346882 -64.217322 -234.29616 0 29800 -234.29623 -234.29623 -0.90308344 2.2597914 8.3069749 -13.276017 -234.29623 0 29811 -234.29641 -234.29641 8.0401654 9.4885163 11.108639 3.5233409 -234.29641 0 Loop time of 0.046375 on 1 procs for 16 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.296158424 -234.296407379 -234.296407379 Force two-norm initial, final = 0.254955 0.0360925 Force max component initial, final = 0.169634 0.0243771 Final line search alpha, max atom move = 5.27759e-06 1.28652e-07 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033607 | 0.033607 | 0.033607 | 0.0 | 72.47 Neigh | 0.0079057 | 0.0079057 | 0.0079057 | 0.0 | 17.05 Comm | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 3.16 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.11 Other | | 0.00333 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 18 Dangerous builds = 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 : 29811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29811 -234.29235 -234.29235 8.4447451 -65.004116 77.321939 13.016413 -234.29235 0 29815 -234.29242 -234.29242 5.2739109 8.6160523 2.7456611 4.4600192 -234.29242 0 Loop time of 0.015106 on 1 procs for 4 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.292349358 -234.292418605 -234.292418605 Force two-norm initial, final = 0.224189 0.0275655 Force max component initial, final = 0.169731 0.0189198 Final line search alpha, max atom move = 1.53455e-05 2.90334e-07 Iterations, force evaluations = 4 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012973 | 0.012973 | 0.012973 | 0.0 | 85.88 Neigh | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 4.31 Comm | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001079 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 29815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29815 -234.28062 -234.28062 34.111384 -47.413856 78.442495 71.305513 -234.28062 0 29824 -234.2809 -234.2809 28.5844 19.79765 25.389548 40.566002 -234.2809 0 Loop time of 0.0256281 on 1 procs for 9 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.280616824 -234.280896423 -234.280896423 Force two-norm initial, final = 0.25842 0.114198 Force max component initial, final = 0.172192 0.0890415 Final line search alpha, max atom move = 6.09868e-07 5.43036e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018133 | 0.018133 | 0.018133 | 0.0 | 70.76 Neigh | 0.0049732 | 0.0049732 | 0.0049732 | 0.0 | 19.41 Comm | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001615 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 29824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29824 -234.2652 -234.2652 78.884267 -16.24449 104.10092 148.79637 -234.2652 0 29833 -234.26566 -234.26566 32.809814 47.129659 24.988007 26.311776 -234.26566 0 Loop time of 0.0240712 on 1 procs for 9 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265200262 -234.26566482 -234.26566482 Force two-norm initial, final = 0.403243 0.131658 Force max component initial, final = 0.326633 0.103508 Final line search alpha, max atom move = 6.51394e-07 6.74244e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018817 | 0.018817 | 0.018817 | 0.0 | 78.17 Neigh | 0.0027344 | 0.0027344 | 0.0027344 | 0.0 | 11.36 Comm | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001768 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29833 -234.24943 -234.24943 95.217983 27.027918 100.58433 158.0417 -234.24943 0 29845 -234.25016 -234.25016 10.355496 6.5533914 6.8825994 17.630498 -234.25016 0 Loop time of 0.0256929 on 1 procs for 12 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24942888 -234.250159118 -234.250159118 Force two-norm initial, final = 0.41996 0.0544282 Force max component initial, final = 0.346966 0.0387047 Final line search alpha, max atom move = 2.50265e-06 9.68644e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018603 | 0.018603 | 0.018603 | 0.0 | 72.41 Neigh | 0.0046048 | 0.0046048 | 0.0046048 | 0.0 | 17.92 Comm | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001604 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 14 Dangerous builds = 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 : 29845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29845 -234.23609 -234.23609 76.928846 0.62710537 73.324243 156.83519 -234.23609 0 29878 -234.23728 -234.23728 6.8471589 9.903291 3.9902805 6.6479053 -234.23728 0 Loop time of 0.0655341 on 1 procs for 33 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236087901 -234.237279762 -234.237279762 Force two-norm initial, final = 0.383916 0.0307712 Force max component initial, final = 0.344387 0.0217541 Final line search alpha, max atom move = 9.79226e-06 2.13021e-07 Iterations, force evaluations = 33 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048522 | 0.048522 | 0.048522 | 0.0 | 74.04 Neigh | 0.0068209 | 0.0068209 | 0.0068209 | 0.0 | 10.41 Comm | 0.001487 | 0.001487 | 0.001487 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.06 Other | | 0.008663 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 16 Dangerous builds = 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 : 29878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29878 -234.22641 -234.22641 72.607926 17.884511 58.332079 141.60719 -234.22641 0 29900 -234.22746 -234.22746 -13.897454 33.787102 -126.79705 51.317584 -234.22746 0 29907 -234.22762 -234.22762 1.8266675 1.9655304 -4.6953155 8.2097876 -234.22762 0 Loop time of 0.0680549 on 1 procs for 29 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226413809 -234.227616866 -234.227616866 Force two-norm initial, final = 0.345452 0.0257253 Force max component initial, final = 0.311002 0.0180293 Final line search alpha, max atom move = 1.00608e-05 1.81389e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052537 | 0.052537 | 0.052537 | 0.0 | 77.20 Neigh | 0.010596 | 0.010596 | 0.010596 | 0.0 | 15.57 Comm | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 2.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.07 Other | | 0.003063 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29907 -234.22088 -234.22088 59.524944 20.458193 34.466744 123.64989 -234.22088 0 29935 -234.22149 -234.22149 5.2907732 5.7723879 12.652514 -2.5525827 -234.22149 0 Loop time of 0.0495749 on 1 procs for 28 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.220875819 -234.221487616 -234.221487616 Force two-norm initial, final = 0.289285 0.038975 Force max component initial, final = 0.271612 0.0277997 Final line search alpha, max atom move = 7.3564e-06 2.04506e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035625 | 0.035625 | 0.035625 | 0.0 | 71.86 Neigh | 0.0089529 | 0.0089529 | 0.0089529 | 0.0 | 18.06 Comm | 0.001575 | 0.001575 | 0.001575 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003378 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 23 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 : 29935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29935 -234.21821 -234.21821 47.244023 24.865189 36.129164 80.737716 -234.21821 0 29966 -234.21865 -234.21865 25.712637 17.003723 36.418858 23.71533 -234.21865 0 Loop time of 0.0577159 on 1 procs for 31 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218207379 -234.218649852 -234.218649852 Force two-norm initial, final = 0.203505 0.103001 Force max component initial, final = 0.177375 0.0800206 Final line search alpha, max atom move = 1.11596e-06 8.93002e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038402 | 0.038402 | 0.038402 | 0.0 | 66.54 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 23.51 Comm | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.003708 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 29966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29966 -234.21793 -234.21793 44.600414 25.713274 44.245877 63.84209 -234.21793 0 30000 -234.21821 -234.21821 -27.184052 -46.04427 -27.217369 -8.2905167 -234.21821 0 30006 -234.21828 -234.21828 1.9281407 2.7379364 -1.3449964 4.3914821 -234.21828 0 Loop time of 0.066582 on 1 procs for 40 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217927099 -234.218277315 -234.218277315 Force two-norm initial, final = 0.180578 0.0133595 Force max component initial, final = 0.140264 0.00964851 Final line search alpha, max atom move = 6.10352e-05 5.88898e-07 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042392 | 0.042392 | 0.042392 | 0.0 | 63.67 Neigh | 0.017658 | 0.017658 | 0.017658 | 0.0 | 26.52 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 3.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.003998 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 47 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 : 30006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30006 -234.21965 -234.21965 -4.8670949 -2.9996854 -9.0357932 -2.565806 -234.21965 0 30008 -234.21965 -234.21965 3.4505229 4.92787 0.57379688 4.849902 -234.21965 0 Loop time of 0.0137129 on 1 procs for 2 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219646982 -234.219649864 -234.219649864 Force two-norm initial, final = 0.0255997 0.0204424 Force max component initial, final = 0.0198541 0.0108277 Final line search alpha, max atom move = 1.45133e-05 1.57146e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011675 | 0.011675 | 0.011675 | 0.0 | 85.14 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 4.95 Comm | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.11 Other | | 0.0009813 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 30008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30008 -234.223 -234.223 -24.062888 -8.8051444 -21.869565 -41.513956 -234.223 0 30019 -234.22327 -234.22327 9.7502309 5.2444388 13.459529 10.546725 -234.22327 0 Loop time of 0.023422 on 1 procs for 11 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.222997576 -234.223267505 -234.223267505 Force two-norm initial, final = 0.112931 0.0409519 Force max component initial, final = 0.0912157 0.0295719 Final line search alpha, max atom move = 3.63669e-06 1.07544e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01719 | 0.01719 | 0.01719 | 0.0 | 73.39 Neigh | 0.0039349 | 0.0039349 | 0.0039349 | 0.0 | 16.80 Comm | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.001507 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 12 Dangerous builds = 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 : 30019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30019 -234.22913 -234.22913 -30.757029 -5.9137543 -22.916021 -63.441313 -234.22913 0 30027 -234.22953 -234.22953 37.667231 42.48929 64.996431 5.5159729 -234.22953 0 Loop time of 0.0225601 on 1 procs for 8 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22913281 -234.229525057 -234.229525057 Force two-norm initial, final = 0.156535 0.172227 Force max component initial, final = 0.139383 0.142794 Final line search alpha, max atom move = 2.67147e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017785 | 0.017785 | 0.017785 | 0.0 | 78.83 Neigh | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 11.64 Comm | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.001469 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30027 -234.23802 -234.23802 -8.8304656 40.826873 16.716469 -84.034739 -234.23802 0 30029 -234.23806 -234.23806 28.707136 32.131494 27.270331 26.719583 -234.23806 0 Loop time of 0.0147228 on 1 procs for 2 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238018491 -234.238064783 -234.238064783 Force two-norm initial, final = 0.218058 0.12671 Force max component initial, final = 0.184598 0.0705673 Final line search alpha, max atom move = 3.91076e-07 2.75972e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012571 | 0.012571 | 0.012571 | 0.0 | 85.38 Neigh | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 4.45 Comm | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001079 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 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 : 30029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30029 -234.24822 -234.24822 -18.318088 40.184128 -28.633929 -66.504464 -234.24822 0 30043 -234.25064 -234.25064 34.831232 36.541058 32.992272 34.960366 -234.25064 0 Loop time of 0.0307178 on 1 procs for 14 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248215295 -234.250644017 -234.250644017 Force two-norm initial, final = 0.213484 0.137555 Force max component initial, final = 0.146077 0.0802421 Final line search alpha, max atom move = 4.75399e-07 3.8147e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023958 | 0.023958 | 0.023958 | 0.0 | 77.99 Neigh | 0.0035689 | 0.0035689 | 0.0035689 | 0.0 | 11.62 Comm | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.00222 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 11 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 : 30043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30043 -234.26336 -234.26336 -11.782905 55.461317 -31.926593 -58.883439 -234.26336 0 30056 -234.26447 -234.26447 10.142214 8.0369579 12.649052 9.7406315 -234.26447 0 Loop time of 0.036293 on 1 procs for 13 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263358501 -234.264466307 -234.264466307 Force two-norm initial, final = 0.200329 0.0494206 Force max component initial, final = 0.129317 0.0277808 Final line search alpha, max atom move = 3.42468e-06 9.51401e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028756 | 0.028756 | 0.028756 | 0.0 | 79.23 Neigh | 0.0035098 | 0.0035098 | 0.0035098 | 0.0 | 9.67 Comm | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002868 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30056 -234.27688 -234.27688 -27.38537 40.874454 -54.9117 -68.118864 -234.27688 0 30078 -234.27807 -234.27807 21.41907 31.290337 10.554225 22.412648 -234.27807 0 Loop time of 0.0404441 on 1 procs for 22 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276883541 -234.27806818 -234.27806818 Force two-norm initial, final = 0.217094 0.0899486 Force max component initial, final = 0.149589 0.0686928 Final line search alpha, max atom move = 7.66319e-07 5.26406e-08 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028774 | 0.028774 | 0.028774 | 0.0 | 71.14 Neigh | 0.0077531 | 0.0077531 | 0.0077531 | 0.0 | 19.17 Comm | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.002526 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 Dangerous builds = 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 : 30078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30078 -234.28703 -234.28703 2.222305 84.284473 -54.746503 -22.871056 -234.28703 0 30087 -234.28729 -234.28729 19.957537 10.550027 24.982115 24.34047 -234.28729 0 Loop time of 0.02912 on 1 procs for 9 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287031115 -234.287285988 -234.287285988 Force two-norm initial, final = 0.22765 0.0821276 Force max component initial, final = 0.185065 0.0548684 Final line search alpha, max atom move = 1.13056e-06 6.20322e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023209 | 0.023209 | 0.023209 | 0.0 | 79.70 Neigh | 0.0027051 | 0.0027051 | 0.0027051 | 0.0 | 9.29 Comm | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.00233 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30087 -234.28883 -234.28883 25.685519 81.806952 -32.210251 27.459857 -234.28883 0 30090 -234.28885 -234.28885 24.227852 39.394192 9.3024542 23.98691 -234.28885 0 Loop time of 0.0199389 on 1 procs for 3 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288830071 -234.288847436 -234.288847436 Force two-norm initial, final = 0.20314 0.105034 Force max component initial, final = 0.179617 0.0864787 Final line search alpha, max atom move = 5.86988e-07 5.0762e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017686 | 0.017686 | 0.017686 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001697 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 30090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30090 -234.27977 -234.27977 56.752967 120.11936 -35.891365 86.030905 -234.27977 0 30100 -234.28013 -234.28013 -2.9956958 0.7719642 0.73038678 -10.489438 -234.28013 0 30107 -234.28017 -234.28017 8.996649 2.5933745 -4.7642068 29.160779 -234.28017 0 Loop time of 0.0345058 on 1 procs for 17 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.279768447 -234.280169262 -234.280169262 Force two-norm initial, final = 0.336707 0.0658378 Force max component initial, final = 0.263737 0.0640295 Final line search alpha, max atom move = 2.39389e-06 1.53279e-07 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024078 | 0.024078 | 0.024078 | 0.0 | 69.78 Neigh | 0.0070612 | 0.0070612 | 0.0070612 | 0.0 | 20.46 Comm | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 3.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002146 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 30107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30107 -234.25907 -234.25907 66.006447 80.599772 -36.140717 153.56029 -234.25907 0 30127 -234.25997 -234.25997 6.7365879 3.1467112 8.3924965 8.6705558 -234.25997 0 Loop time of 0.035995 on 1 procs for 20 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 = -234.259074185 -234.259974335 -234.259974335 Force two-norm initial, final = 0.395315 0.0291412 Force max component initial, final = 0.337198 0.0190361 Final line search alpha, max atom move = 9.41184e-06 1.79165e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025126 | 0.025126 | 0.025126 | 0.0 | 69.80 Neigh | 0.0072477 | 0.0072477 | 0.0072477 | 0.0 | 20.14 Comm | 0.00126 | 0.00126 | 0.00126 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002331 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30127 -234.22739 -234.22739 83.550938 68.037169 -9.386903 192.00255 -234.22739 0 30173 -234.22954 -234.22954 9.1344549 12.046241 7.7570634 7.6000605 -234.22954 0 Loop time of 0.063529 on 1 procs for 46 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.227390569 -234.229541875 -234.229541875 Force two-norm initial, final = 0.459551 0.036011 Force max component initial, final = 0.421672 0.0264613 Final line search alpha, max atom move = 6.55244e-06 1.73386e-07 Iterations, force evaluations = 46 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041421 | 0.041421 | 0.041421 | 0.0 | 65.20 Neigh | 0.015775 | 0.015775 | 0.015775 | 0.0 | 24.83 Comm | 0.002393 | 0.002393 | 0.002393 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.003885 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 46 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 : 30173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30173 -234.18868 -234.18868 98.586498 56.994695 2.4737148 236.29109 -234.18868 0 30200 -234.19129 -234.19129 -44.798069 -1.0959612 -67.970987 -65.327259 -234.19129 0 30210 -234.19134 -234.19134 8.6904091 13.33366 16.92195 -4.1843828 -234.19134 0 Loop time of 0.062036 on 1 procs for 37 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.188684586 -234.191344387 -234.191344387 Force two-norm initial, final = 0.547329 0.051214 Force max component initial, final = 0.519037 0.0371863 Final line search alpha, max atom move = 2.76569e-06 1.02846e-07 Iterations, force evaluations = 37 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04169 | 0.04169 | 0.04169 | 0.0 | 67.20 Neigh | 0.013911 | 0.013911 | 0.013911 | 0.0 | 22.42 Comm | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.10 Other | | 0.004086 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30210 -234.14462 -234.14462 104.73462 36.414846 20.650677 257.13833 -234.14462 0 30255 -234.14922 -234.14922 6.9240818 4.4764937 5.930555 10.365197 -234.14922 0 Loop time of 0.094866 on 1 procs for 45 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.144615431 -234.149221105 -234.149221105 Force two-norm initial, final = 0.590642 0.0317165 Force max component initial, final = 0.564962 0.0227688 Final line search alpha, max atom move = 6.72629e-06 1.53149e-07 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059625 | 0.059625 | 0.059625 | 0.0 | 62.85 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 29.57 Comm | 0.0026455 | 0.0026455 | 0.0026455 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.06 Other | | 0.004487 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 30255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30255 -234.10126 -234.10126 102.663 8.2497024 16.55227 283.18703 -234.10126 0 30292 -234.10553 -234.10553 6.3817987 11.253143 6.8478756 1.0443774 -234.10553 0 Loop time of 0.143308 on 1 procs for 37 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.10126266 -234.105532659 -234.105532659 Force two-norm initial, final = 0.640069 0.03634 Force max component initial, final = 0.622362 0.0247447 Final line search alpha, max atom move = 6.1665e-06 1.52588e-07 Iterations, force evaluations = 37 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086216 | 0.086216 | 0.086216 | 0.0 | 60.16 Neigh | 0.02103 | 0.02103 | 0.02103 | 0.0 | 14.67 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 12.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.05 Other | | 0.0174 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 36 Dangerous builds = 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 : 30292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30292 -234.0583 -234.0583 96.971952 -0.46599375 20.253159 271.12869 -234.0583 0 30300 -234.06136 -234.06136 60.100374 61.655101 -26.51246 145.15848 -234.06136 0 30346 -234.06413 -234.06413 8.2924559 4.8333888 8.2695109 11.774468 -234.06413 0 Loop time of 0.17318 on 1 procs for 54 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.058302439 -234.064129734 -234.064129734 Force two-norm initial, final = 0.615043 0.0514713 Force max component initial, final = 0.596024 0.0258796 Final line search alpha, max atom move = 2.94804e-06 7.62939e-08 Iterations, force evaluations = 54 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11367 | 0.11367 | 0.11367 | 0.0 | 65.64 Neigh | 0.050696 | 0.050696 | 0.050696 | 0.0 | 29.27 Comm | 0.003233 | 0.003233 | 0.003233 | 0.0 | 1.87 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.05 Other | | 0.00548 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30346 -234.0227 -234.0227 86.604025 -13.13991 20.573629 252.37836 -234.0227 0 30400 -234.02558 -234.02558 -40.0143 -35.789244 -50.459994 -33.793664 -234.02558 0 30404 -234.02562 -234.02562 -5.0632886 -4.7754847 -2.3085101 -8.1058711 -234.02562 0 Loop time of 0.19428 on 1 procs for 58 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.0226971 -234.025620217 -234.025620217 Force two-norm initial, final = 0.566184 0.0233884 Force max component initial, final = 0.554968 0.0178196 Final line search alpha, max atom move = 1.57851e-05 2.81283e-07 Iterations, force evaluations = 58 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15872 | 0.15872 | 0.15872 | 0.0 | 81.70 Neigh | 0.026213 | 0.026213 | 0.026213 | 0.0 | 13.49 Comm | 0.0031056 | 0.0031056 | 0.0031056 | 0.0 | 1.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Other | | 0.006144 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 44 Dangerous builds = 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 : 30404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30404 -234.01908 -234.01908 9.5566976 3.3306278 -4.5313404 29.870805 -234.01908 0 30414 -234.01917 -234.01917 7.2342911 7.9161224 3.2548773 10.531874 -234.01917 0 Loop time of 0.0439191 on 1 procs for 10 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.019079451 -234.019167403 -234.019167403 Force two-norm initial, final = 0.0702079 0.0337169 Force max component initial, final = 0.0657015 0.0231646 Final line search alpha, max atom move = 9.95159e-06 2.30525e-07 Iterations, force evaluations = 10 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032191 | 0.032191 | 0.032191 | 0.0 | 73.30 Neigh | 0.0051508 | 0.0051508 | 0.0051508 | 0.0 | 11.73 Comm | 0.0048971 | 0.0048971 | 0.0048971 | 0.0 | 11.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.06 Other | | 0.001654 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 16 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 : 30414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30414 -233.98116 -233.98116 76.652339 -10.82845 11.152599 229.63287 -233.98116 0 30462 -233.9841 -233.9841 3.5334635 3.6126366 8.2076813 -1.2199274 -233.9841 0 Loop time of 0.171887 on 1 procs for 48 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.981163493 -233.984102067 -233.984102067 Force two-norm initial, final = 0.515346 0.02912 Force max component initial, final = 0.505094 0.0180581 Final line search alpha, max atom move = 8.44981e-06 1.52588e-07 Iterations, force evaluations = 48 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10898 | 0.10898 | 0.10898 | 0.0 | 63.40 Neigh | 0.037495 | 0.037495 | 0.037495 | 0.0 | 21.81 Comm | 0.0032902 | 0.0032902 | 0.0032902 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.06 Other | | 0.02202 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30462 -233.95132 -233.95132 58.755377 -16.128832 11.906426 180.48854 -233.95132 0 30496 -233.95245 -233.95245 9.2895008 12.251254 4.9541145 10.663134 -233.95245 0 Loop time of 0.133637 on 1 procs for 34 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.951318696 -233.952448013 -233.952448013 Force two-norm initial, final = 0.405826 0.0390494 Force max component initial, final = 0.397095 0.0269635 Final line search alpha, max atom move = 5.65905e-06 1.52588e-07 Iterations, force evaluations = 34 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11298 | 0.11298 | 0.11298 | 0.0 | 84.54 Neigh | 0.013644 | 0.013644 | 0.013644 | 0.0 | 10.21 Comm | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.05 Other | | 0.00466 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 30496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30496 -233.92347 -233.92347 51.44785 -13.460378 6.3291029 161.47483 -233.92347 0 30500 -233.92359 -233.92359 -28.604993 -58.46345 -84.118898 56.76737 -233.92359 0 30559 -233.92539 -233.92539 -4.8437355 -3.0144386 -5.6830094 -5.8337585 -233.92539 0 Loop time of 0.177603 on 1 procs for 63 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.923466281 -233.925390881 -233.925390881 Force two-norm initial, final = 0.364003 0.0214692 Force max component initial, final = 0.355318 0.0128355 Final line search alpha, max atom move = 2.72704e-05 3.50028e-07 Iterations, force evaluations = 63 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13403 | 0.13403 | 0.13403 | 0.0 | 75.46 Neigh | 0.022229 | 0.022229 | 0.022229 | 0.0 | 12.52 Comm | 0.0032887 | 0.0032887 | 0.0032887 | 0.0 | 1.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.04 Other | | 0.01795 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 58 Dangerous builds = 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 : 30559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30559 -233.90148 -233.90148 24.370475 -32.787226 -5.1639888 111.06264 -233.90148 0 30600 -233.9021 -233.9021 1.6549188 -25.78667 -1.3842432 32.135669 -233.9021 0 30615 -233.90224 -233.90224 8.0999454 14.319142 4.2210314 5.7596624 -233.90224 0 Loop time of 0.0888119 on 1 procs for 56 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 = -233.901476545 -233.902241482 -233.902241482 Force two-norm initial, final = 0.259669 0.0367733 Force max component initial, final = 0.244433 0.0315221 Final line search alpha, max atom move = 4.84066e-06 1.52588e-07 Iterations, force evaluations = 56 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060505 | 0.060505 | 0.060505 | 0.0 | 68.13 Neigh | 0.018826 | 0.018826 | 0.018826 | 0.0 | 21.20 Comm | 0.0030961 | 0.0030961 | 0.0030961 | 0.0 | 3.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.09 Other | | 0.006285 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 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 : 30615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30615 -233.88359 -233.88359 28.102603 -13.755659 4.8712437 93.192225 -233.88359 0 30646 -233.88387 -233.88387 1.8723268 -3.3711639 1.99345 6.9946942 -233.88387 0 Loop time of 0.0593221 on 1 procs for 31 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.883592938 -233.883869531 -233.883869531 Force two-norm initial, final = 0.210089 0.019241 Force max component initial, final = 0.20512 0.0153941 Final line search alpha, max atom move = 2.54274e-05 3.91432e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038264 | 0.038264 | 0.038264 | 0.0 | 64.50 Neigh | 0.014877 | 0.014877 | 0.014877 | 0.0 | 25.08 Comm | 0.002188 | 0.002188 | 0.002188 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.003944 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 32 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 : 30646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30646 -233.87111 -233.87111 14.808567 -23.999369 2.5171063 65.907962 -233.87111 0 30683 -233.87141 -233.87141 6.9011825 2.6857668 6.3503063 11.667474 -233.87141 0 Loop time of 0.0621569 on 1 procs for 37 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 = -233.871105899 -233.87141371 -233.87141371 Force two-norm initial, final = 0.157165 0.0315615 Force max component initial, final = 0.145078 0.0256809 Final line search alpha, max atom move = 6.93862e-06 1.7819e-07 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042908 | 0.042908 | 0.042908 | 0.0 | 69.03 Neigh | 0.012712 | 0.012712 | 0.012712 | 0.0 | 20.45 Comm | 0.002152 | 0.002152 | 0.002152 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.10 Other | | 0.004323 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 33 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 : 30683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30683 -233.86545 -233.86545 12.905949 -6.5307115 6.1973125 39.051245 -233.86545 0 30700 -233.86555 -233.86555 -3.5940581 -1.2679265 -11.151074 1.6368265 -233.86555 0 30719 -233.86564 -233.86564 5.8019234 2.8639736 11.235714 3.3060826 -233.86564 0 Loop time of 0.069845 on 1 procs for 36 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.865453081 -233.865639293 -233.865639293 Force two-norm initial, final = 0.0889968 0.0273 Force max component initial, final = 0.0859645 0.0247346 Final line search alpha, max atom move = 1.2338e-05 3.05176e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046051 | 0.046051 | 0.046051 | 0.0 | 65.93 Neigh | 0.016232 | 0.016232 | 0.016232 | 0.0 | 23.24 Comm | 0.0025685 | 0.0025685 | 0.0025685 | 0.0 | 3.68 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.06 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.09 Other | | 0.004894 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 30719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30719 -233.86673 -233.86673 4.8096462 6.0967884 9.8918912 -1.5597409 -233.86673 0 30733 -233.86679 -233.86679 7.8708416 -15.578369 7.4784052 31.712489 -233.86679 0 Loop time of 0.0354822 on 1 procs for 14 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.866733161 -233.866792454 -233.866792454 Force two-norm initial, final = 0.0265925 0.0801202 Force max component initial, final = 0.0217758 0.0698181 Final line search alpha, max atom move = 1.09275e-06 7.62939e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025678 | 0.025678 | 0.025678 | 0.0 | 72.37 Neigh | 0.0062084 | 0.0062084 | 0.0062084 | 0.0 | 17.50 Comm | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002403 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 30733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30733 -233.87474 -233.87474 -0.3252108 -0.79720681 4.9046059 -5.0830315 -233.87474 0 30745 -233.8748 -233.8748 -0.28264251 -5.8945196 0.54327434 4.5033177 -233.8748 0 Loop time of 0.0301781 on 1 procs for 12 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.87473762 -233.874795538 -233.874795538 Force two-norm initial, final = 0.0254921 0.017366 Force max component initial, final = 0.0111896 0.0129758 Final line search alpha, max atom move = 2.46912e-05 3.20388e-07 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022223 | 0.022223 | 0.022223 | 0.0 | 73.64 Neigh | 0.0048366 | 0.0048366 | 0.0048366 | 0.0 | 16.03 Comm | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002065 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 30745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30745 -233.88888 -233.88888 -15.316836 18.261288 -2.5571449 -61.654651 -233.88888 0 30757 -233.88905 -233.88905 -3.5179796 -7.2365642 -4.4575372 1.1401625 -233.88905 0 Loop time of 0.02969 on 1 procs for 12 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.888884305 -233.889047797 -233.889047797 Force two-norm initial, final = 0.14479 0.0220787 Force max component initial, final = 0.135723 0.0159277 Final line search alpha, max atom move = 1.52588e-05 2.43038e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020688 | 0.020688 | 0.020688 | 0.0 | 69.68 Neigh | 0.0060618 | 0.0060618 | 0.0060618 | 0.0 | 20.42 Comm | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.001886 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 30757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30757 -233.90821 -233.90821 -25.65668 21.592584 -7.5762081 -90.986417 -233.90821 0 30784 -233.90875 -233.90875 2.8201673 -0.8811889 -0.86142816 10.203119 -233.90875 0 Loop time of 0.0592391 on 1 procs for 27 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.908209048 -233.90875149 -233.90875149 Force two-norm initial, final = 0.211454 0.0249305 Force max component initial, final = 0.200283 0.022462 Final line search alpha, max atom move = 1.52588e-05 3.42743e-07 Iterations, force evaluations = 27 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039595 | 0.039595 | 0.039595 | 0.0 | 66.84 Neigh | 0.013405 | 0.013405 | 0.013405 | 0.0 | 22.63 Comm | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.07 Other | | 0.004065 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 30784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30784 -233.93215 -233.93215 -28.330846 26.783884 -3.7421842 -108.03424 -233.93215 0 30795 -233.93267 -233.93267 20.364403 8.1529025 21.137222 31.803084 -233.93267 0 Loop time of 0.0341241 on 1 procs for 11 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.932148607 -233.93266557 -233.93266557 Force two-norm initial, final = 0.251279 0.0884677 Force max component initial, final = 0.237785 0.0700103 Final line search alpha, max atom move = 1.3191e-06 9.23507e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024717 | 0.024717 | 0.024717 | 0.0 | 72.43 Neigh | 0.0057492 | 0.0057492 | 0.0057492 | 0.0 | 16.85 Comm | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002506 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30795 -233.95902 -233.95902 -21.639667 28.925202 17.766464 -111.61067 -233.95902 0 30800 -233.95976 -233.95976 121.44437 168.60742 251.89122 -56.165534 -233.95976 0 30812 -233.96062 -233.96062 5.5868515 6.2032949 2.1962379 8.3610216 -233.96062 0 Loop time of 0.0495889 on 1 procs for 17 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.959019666 -233.96062481 -233.96062481 Force two-norm initial, final = 0.2678 0.0365728 Force max component initial, final = 0.245621 0.018402 Final line search alpha, max atom move = 8.2919e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033268 | 0.033268 | 0.033268 | 0.0 | 67.09 Neigh | 0.01088 | 0.01088 | 0.01088 | 0.0 | 21.94 Comm | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003574 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 22 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 : 30812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30812 -233.99076 -233.99076 -50.236828 21.510809 -3.5446458 -168.67665 -233.99076 0 30870 -233.99279 -233.99279 7.7405906 8.9876718 6.8416941 7.3924058 -233.99279 0 Loop time of 0.112343 on 1 procs for 58 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.990764065 -233.992785481 -233.992785481 Force two-norm initial, final = 0.379979 0.0352161 Force max component initial, final = 0.371151 0.0197685 Final line search alpha, max atom move = 4.95418e-06 9.79367e-08 Iterations, force evaluations = 58 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070805 | 0.070805 | 0.070805 | 0.0 | 63.03 Neigh | 0.029814 | 0.029814 | 0.029814 | 0.0 | 26.54 Comm | 0.0042949 | 0.0042949 | 0.0042949 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.07 Other | | 0.007351 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 72 Dangerous builds = 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 : 30870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30870 -234.02606 -234.02606 -60.019931 22.010689 -2.3647912 -199.70569 -234.02606 0 30894 -234.02798 -234.02798 5.1105528 3.0154277 4.3192747 7.9969559 -234.02798 0 Loop time of 0.043582 on 1 procs for 24 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.026058853 -234.027983113 -234.027983113 Force two-norm initial, final = 0.452739 0.0273629 Force max component initial, final = 0.439332 0.0175971 Final line search alpha, max atom move = 8.36035e-06 1.47118e-07 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029269 | 0.029269 | 0.029269 | 0.0 | 67.16 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 23.11 Comm | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.11 Other | | 0.002597 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 30894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30894 -234.06288 -234.06288 -71.747321 11.744257 -7.9514794 -219.03474 -234.06288 0 30900 -234.06463 -234.06463 140.28535 28.198306 344.89234 47.765401 -234.06463 0 30976 -234.06783 -234.06783 0.053421394 6.3396693 -0.6600432 -5.5193619 -234.06783 0 Loop time of 0.12184 on 1 procs for 82 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.062879254 -234.067834056 -234.067834056 Force two-norm initial, final = 0.494704 0.0209882 Force max component initial, final = 0.481744 0.013936 Final line search alpha, max atom move = 2.36357e-05 3.29387e-07 Iterations, force evaluations = 82 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077762 | 0.077762 | 0.077762 | 0.0 | 63.82 Neigh | 0.032131 | 0.032131 | 0.032131 | 0.0 | 26.37 Comm | 0.0043819 | 0.0043819 | 0.0043819 | 0.0 | 3.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.09 Other | | 0.007437 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 87 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 : 30976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30976 -234.10597 -234.10597 -88.360693 5.7002994 -14.093329 -256.68905 -234.10597 0 30997 -234.10914 -234.10914 7.3452487 1.3758305 5.2998785 15.360037 -234.10914 0 Loop time of 0.0514789 on 1 procs for 21 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.105972919 -234.10913626 -234.10913626 Force two-norm initial, final = 0.577137 0.0476253 Force max component initial, final = 0.564392 0.033784 Final line search alpha, max atom move = 2.86609e-06 9.6828e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033609 | 0.033609 | 0.033609 | 0.0 | 65.29 Neigh | 0.01258 | 0.01258 | 0.01258 | 0.0 | 24.44 Comm | 0.001847 | 0.001847 | 0.001847 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003397 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 26 Dangerous builds = 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 : 30997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30997 -234.14817 -234.14817 -87.792854 -15.215995 -5.5464248 -242.61614 -234.14817 0 31000 -234.14837 -234.14837 26.52197 6.2608204 2.7340024 70.571087 -234.14837 0 31021 -234.15253 -234.15253 7.1481598 9.0907734 2.5077471 9.8459588 -234.15253 0 Loop time of 0.0503089 on 1 procs for 24 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.148171386 -234.152525723 -234.152525723 Force two-norm initial, final = 0.545453 0.0412804 Force max component initial, final = 0.533276 0.0216482 Final line search alpha, max atom move = 5.67238e-06 1.22797e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033744 | 0.033744 | 0.033744 | 0.0 | 67.07 Neigh | 0.011331 | 0.011331 | 0.011331 | 0.0 | 22.52 Comm | 0.001786 | 0.001786 | 0.001786 | 0.0 | 3.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.003382 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 26 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 : 31021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31021 -234.19057 -234.19057 -89.583967 -26.663517 -1.5884108 -240.49997 -234.19057 0 31089 -234.19783 -234.19783 4.7324559 4.4131556 -1.3053693 11.089581 -234.19783 0 Loop time of 0.128599 on 1 procs for 68 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.190573421 -234.197834009 -234.197834009 Force two-norm initial, final = 0.543932 0.0417407 Force max component initial, final = 0.528458 0.0243755 Final line search alpha, max atom move = 6.25989e-06 1.52588e-07 Iterations, force evaluations = 68 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090141 | 0.090141 | 0.090141 | 0.0 | 70.09 Neigh | 0.026454 | 0.026454 | 0.026454 | 0.0 | 20.57 Comm | 0.0041296 | 0.0041296 | 0.0041296 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.07 Other | | 0.007785 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 61 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 : 31089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31089 -234.23366 -234.23366 -89.794939 -52.616045 5.4061999 -222.17497 -234.23366 0 31100 -234.23599 -234.23599 -6.9432499 26.122914 -27.251172 -19.701491 -234.23599 0 31155 -234.23794 -234.23794 5.2243307 8.8560977 0.40100101 6.4158935 -234.23794 0 Loop time of 0.208971 on 1 procs for 66 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.233662089 -234.237939175 -234.237939175 Force two-norm initial, final = 0.515586 0.0306361 Force max component initial, final = 0.488036 0.0194464 Final line search alpha, max atom move = 8.86261e-06 1.72346e-07 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14702 | 0.14702 | 0.14702 | 0.0 | 70.36 Neigh | 0.050697 | 0.050697 | 0.050697 | 0.0 | 24.26 Comm | 0.0039117 | 0.0039117 | 0.0039117 | 0.0 | 1.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.05 Other | | 0.007214 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 31155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31155 -234.26722 -234.26722 -78.131174 -67.770799 20.16692 -186.78964 -234.26722 0 31200 -234.27058 -234.27058 11.667836 24.697387 22.968153 -12.66203 -234.27058 0 31271 -234.2722 -234.2722 11.860597 20.111663 4.0889518 11.381177 -234.2722 0 Loop time of 0.216764 on 1 procs for 116 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267224819 -234.27220227 -234.27220227 Force two-norm initial, final = 0.449882 0.0518379 Force max component initial, final = 0.410194 0.0441556 Final line search alpha, max atom move = 2.44339e-06 1.07889e-07 Iterations, force evaluations = 116 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14769 | 0.14769 | 0.14769 | 0.0 | 68.13 Neigh | 0.050561 | 0.050561 | 0.050561 | 0.0 | 23.33 Comm | 0.0069032 | 0.0069032 | 0.0069032 | 0.0 | 3.18 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.07 Other | | 0.01145 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 124 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 : 31271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31271 -234.29301 -234.29301 -51.879124 -69.864711 41.710952 -127.48361 -234.29301 0 31300 -234.29398 -234.29398 -3.6120261 -18.671121 -1.4127712 9.2478134 -234.29398 0 31311 -234.29406 -234.29406 2.864148 3.5933789 1.3020035 3.6970615 -234.29406 0 Loop time of 0.0772102 on 1 procs for 40 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293010664 -234.294060639 -234.294060639 Force two-norm initial, final = 0.338811 0.0148785 Force max component initial, final = 0.279886 0.00811815 Final line search alpha, max atom move = 3.05176e-05 2.47746e-07 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049848 | 0.049848 | 0.049848 | 0.0 | 64.56 Neigh | 0.019255 | 0.019255 | 0.019255 | 0.0 | 24.94 Comm | 0.0029051 | 0.0029051 | 0.0029051 | 0.0 | 3.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.005118 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 31311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31311 -234.3034 -234.3034 -31.966585 -86.751608 56.274865 -65.423013 -234.3034 0 31316 -234.30348 -234.30348 16.324518 20.344151 24.223831 4.4055719 -234.30348 0 Loop time of 0.0225999 on 1 procs for 5 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30340347 -234.303481076 -234.303481076 Force two-norm initial, final = 0.271067 0.0785939 Force max component initial, final = 0.190434 0.0531531 Final line search alpha, max atom move = 1.55543e-06 8.26758e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017166 | 0.017166 | 0.017166 | 0.0 | 75.96 Neigh | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 13.31 Comm | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001703 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31316 -234.30201 -234.30201 14.110536 -54.898761 92.52382 4.7065503 -234.30201 0 31331 -234.30235 -234.30235 6.8264806 7.9205168 6.1855221 6.373403 -234.30235 0 Loop time of 0.0344019 on 1 procs for 15 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.302012243 -234.302351082 -234.302351082 Force two-norm initial, final = 0.238916 0.028896 Force max component initial, final = 0.203083 0.0173908 Final line search alpha, max atom move = 9.44532e-06 1.64261e-07 Iterations, force evaluations = 15 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026826 | 0.026826 | 0.026826 | 0.0 | 77.98 Neigh | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 11.01 Comm | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.14 Other | | 0.002707 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31331 -234.29282 -234.29282 35.146046 -47.829462 86.940703 66.326896 -234.29282 0 31342 -234.29294 -234.29294 3.235465 1.3272529 3.4349853 4.9441568 -234.29294 0 Loop time of 0.0265071 on 1 procs for 11 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.29282046 -234.292944898 -234.292944898 Force two-norm initial, final = 0.262958 0.0166544 Force max component initial, final = 0.190831 0.0108517 Final line search alpha, max atom move = 2.4263e-05 2.63295e-07 Iterations, force evaluations = 11 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018901 | 0.018901 | 0.018901 | 0.0 | 71.31 Neigh | 0.0048683 | 0.0048683 | 0.0048683 | 0.0 | 18.37 Comm | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.001828 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 31342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31342 -234.27896 -234.27896 54.383399 -33.475858 88.113668 108.51239 -234.27896 0 31354 -234.27935 -234.27935 7.517616 6.5782543 7.8703281 8.1042656 -234.27935 0 Loop time of 0.032285 on 1 procs for 12 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 = -234.27895925 -234.27935475 -234.27935475 Force two-norm initial, final = 0.318715 0.0333166 Force max component initial, final = 0.238197 0.017788 Final line search alpha, max atom move = 7.04511e-06 1.25319e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02285 | 0.02285 | 0.02285 | 0.0 | 70.78 Neigh | 0.0056801 | 0.0056801 | 0.0056801 | 0.0 | 17.59 Comm | 0.001184 | 0.001184 | 0.001184 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.12 Other | | 0.002533 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 31354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31354 -234.26429 -234.26429 71.196672 -12.23496 88.865373 136.9596 -234.26429 0 31384 -234.26528 -234.26528 7.1085481 -0.53626803 11.411721 10.450191 -234.26528 0 Loop time of 0.046473 on 1 procs for 30 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264290045 -234.265284173 -234.265284173 Force two-norm initial, final = 0.364128 0.0346403 Force max component initial, final = 0.300675 0.0250543 Final line search alpha, max atom move = 5.58762e-06 1.39994e-07 Iterations, force evaluations = 30 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033624 | 0.033624 | 0.033624 | 0.0 | 72.35 Neigh | 0.0079193 | 0.0079193 | 0.0079193 | 0.0 | 17.04 Comm | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003318 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 31384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31384 -234.25186 -234.25186 75.159716 -5.0938026 82.17274 148.40021 -234.25186 0 31400 -234.25267 -234.25267 -14.347828 -11.703477 -2.6875218 -28.652486 -234.25267 0 31418 -234.25284 -234.25284 6.2919463 5.987506 3.6190649 9.2692681 -234.25284 0 Loop time of 0.0607989 on 1 procs for 34 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251861819 -234.252837334 -234.252837334 Force two-norm initial, final = 0.378197 0.0300235 Force max component initial, final = 0.325841 0.0203502 Final line search alpha, max atom move = 1.15741e-05 2.35534e-07 Iterations, force evaluations = 34 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041968 | 0.041968 | 0.041968 | 0.0 | 69.03 Neigh | 0.01224 | 0.01224 | 0.01224 | 0.0 | 20.13 Comm | 0.0021105 | 0.0021105 | 0.0021105 | 0.0 | 3.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.10 Other | | 0.004405 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 30 Dangerous builds = 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 : 31418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31418 -234.24243 -234.24243 73.070666 15.261559 60.51491 143.43553 -234.24243 0 31481 -234.2435 -234.2435 13.801212 22.968205 8.735066 9.7003656 -234.2435 0 Loop time of 0.10883 on 1 procs for 63 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.242431827 -234.243495289 -234.243495289 Force two-norm initial, final = 0.350115 0.059015 Force max component initial, final = 0.314993 0.0504534 Final line search alpha, max atom move = 2.01241e-06 1.01533e-07 Iterations, force evaluations = 63 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073884 | 0.073884 | 0.073884 | 0.0 | 67.89 Neigh | 0.023215 | 0.023215 | 0.023215 | 0.0 | 21.33 Comm | 0.0039198 | 0.0039198 | 0.0039198 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.08 Other | | 0.007726 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 31481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31481 -234.23673 -234.23673 72.717326 42.386388 49.666853 126.09874 -234.23673 0 31500 -234.23728 -234.23728 4.6684734 3.9388649 4.5641726 5.5023827 -234.23728 0 31509 -234.23728 -234.23728 1.5104798 0.89845035 1.4336087 2.1993804 -234.23728 0 Loop time of 0.0845971 on 1 procs for 28 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236732784 -234.237279677 -234.237279677 Force two-norm initial, final = 0.31671 0.012893 Force max component initial, final = 0.276961 0.00483042 Final line search alpha, max atom move = 6.10352e-05 2.94826e-07 Iterations, force evaluations = 28 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056497 | 0.056497 | 0.056497 | 0.0 | 66.78 Neigh | 0.018709 | 0.018709 | 0.018709 | 0.0 | 22.12 Comm | 0.0031116 | 0.0031116 | 0.0031116 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.10 Other | | 0.006179 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 31509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31509 -234.23367 -234.23367 44.496906 20.351082 25.94892 87.190714 -234.23367 0 31523 -234.2341 -234.2341 3.3586582 -8.5013077 20.664732 -2.0874496 -234.2341 0 Loop time of 0.0315261 on 1 procs for 14 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.233674656 -234.234100216 -234.234100216 Force two-norm initial, final = 0.208802 0.0518471 Force max component initial, final = 0.191537 0.0454061 Final line search alpha, max atom move = 3.54373e-06 1.60907e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022406 | 0.022406 | 0.022406 | 0.0 | 71.07 Neigh | 0.0058367 | 0.0058367 | 0.0058367 | 0.0 | 18.51 Comm | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002204 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 18 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 : 31523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31523 -234.23326 -234.23326 22.189028 -0.075719081 28.363168 38.279635 -234.23326 0 31526 -234.23327 -234.23327 1.3618727 -16.173605 6.810199 13.449024 -234.23327 0 Loop time of 0.0254979 on 1 procs for 3 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.233264504 -234.233265252 -234.233265252 Force two-norm initial, final = 0.107613 0.0546154 Force max component initial, final = 0.0840995 0.0355348 Final line search alpha, max atom move = 2.14702e-06 7.62939e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020369 | 0.020369 | 0.020369 | 0.0 | 79.88 Neigh | 0.0022078 | 0.0022078 | 0.0022078 | 0.0 | 8.66 Comm | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002112 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 31526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31526 -234.23479 -234.23479 -6.0955912 -22.723236 -1.968068 6.4045305 -234.23479 0 31528 -234.2348 -234.2348 11.469141 4.0686553 14.594342 15.744424 -234.2348 0 Loop time of 0.0170288 on 1 procs for 2 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234794842 -234.234797051 -234.234797051 Force two-norm initial, final = 0.054663 0.0508009 Force max component initial, final = 0.0499248 0.0345899 Final line search alpha, max atom move = 3.32446e-06 1.14993e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014512 | 0.014512 | 0.014512 | 0.0 | 85.22 Neigh | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 3.75 Comm | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.00139 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 31528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31528 -234.23859 -234.23859 -17.596101 -10.735493 -10.185248 -31.867561 -234.23859 0 31537 -234.23871 -234.23871 8.9088016 20.310163 1.4002853 5.0159565 -234.23871 0 Loop time of 0.0235291 on 1 procs for 9 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238590064 -234.238706214 -234.238706214 Force two-norm initial, final = 0.0814551 0.0473341 Force max component initial, final = 0.0700129 0.0446214 Final line search alpha, max atom move = 3.41961e-06 1.52588e-07 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018541 | 0.018541 | 0.018541 | 0.0 | 78.80 Neigh | 0.0025866 | 0.0025866 | 0.0025866 | 0.0 | 10.99 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001647 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 8 Dangerous builds = 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 : 31537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31537 -234.24489 -234.24489 -33.219666 8.3361908 -38.324361 -69.670828 -234.24489 0 31548 -234.24517 -234.24517 4.1813415 5.1523924 6.4507492 0.94088294 -234.24517 0 Loop time of 0.023721 on 1 procs for 11 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244892485 -234.245171502 -234.245171502 Force two-norm initial, final = 0.180093 0.0214919 Force max component initial, final = 0.153057 0.0141708 Final line search alpha, max atom move = 1.75927e-05 2.49303e-07 Iterations, force evaluations = 11 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01855 | 0.01855 | 0.01855 | 0.0 | 78.20 Neigh | 0.0025103 | 0.0025103 | 0.0025103 | 0.0 | 10.58 Comm | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001892 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31548 -234.25375 -234.25375 -44.112269 2.9622536 -46.652563 -88.646496 -234.25375 0 31559 -234.25426 -234.25426 3.2912705 1.067275 15.266819 -6.4602828 -234.25426 0 Loop time of 0.024642 on 1 procs for 11 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253751386 -234.254262149 -234.254262149 Force two-norm initial, final = 0.226351 0.0403482 Force max component initial, final = 0.194725 0.0335349 Final line search alpha, max atom move = 5.73576e-06 1.92348e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019325 | 0.019325 | 0.019325 | 0.0 | 78.42 Neigh | 0.002682 | 0.002682 | 0.002682 | 0.0 | 10.88 Comm | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001861 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 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 : 31559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31559 -234.26486 -234.26486 -46.775751 9.3651517 -48.667507 -101.0249 -234.26486 0 31570 -234.26558 -234.26558 1.9831148 0.44456627 10.718782 -5.2140041 -234.26558 0 Loop time of 0.026643 on 1 procs for 11 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264862516 -234.265584514 -234.265584514 Force two-norm initial, final = 0.25399 0.0343948 Force max component initial, final = 0.22189 0.0235415 Final line search alpha, max atom move = 5.59021e-06 1.31602e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020731 | 0.020731 | 0.020731 | 0.0 | 77.81 Neigh | 0.0030499 | 0.0030499 | 0.0030499 | 0.0 | 11.45 Comm | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.001996 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 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 : 31570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31570 -234.27726 -234.27726 -45.502384 19.218731 -60.705458 -95.020425 -234.27726 0 31581 -234.27794 -234.27794 8.8048857 1.5568025 8.8504886 16.007366 -234.27794 0 Loop time of 0.0269601 on 1 procs for 11 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.277259533 -234.277938921 -234.277938921 Force two-norm initial, final = 0.256371 0.0467282 Force max component initial, final = 0.208676 0.0351572 Final line search alpha, max atom move = 4.69585e-06 1.65093e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019953 | 0.019953 | 0.019953 | 0.0 | 74.01 Neigh | 0.0043008 | 0.0043008 | 0.0043008 | 0.0 | 15.95 Comm | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001776 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 31581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31581 -234.28854 -234.28854 -28.062609 35.134733 -64.545296 -54.777265 -234.28854 0 31592 -234.28909 -234.28909 11.684425 15.164924 4.216827 15.671523 -234.28909 0 Loop time of 0.0260701 on 1 procs for 11 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288539235 -234.28909018 -234.28909018 Force two-norm initial, final = 0.205493 0.0547848 Force max component initial, final = 0.14173 0.0344128 Final line search alpha, max atom move = 3.23354e-06 1.11275e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020105 | 0.020105 | 0.020105 | 0.0 | 77.12 Neigh | 0.0032105 | 0.0032105 | 0.0032105 | 0.0 | 12.32 Comm | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001916 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 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 : 31592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31592 -234.29547 -234.29547 -4.5723763 70.866463 -65.485902 -19.09769 -234.29547 0 31595 -234.29552 -234.29552 9.126591 11.419679 3.476311 12.483783 -234.29552 0 Loop time of 0.019304 on 1 procs for 3 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295471621 -234.295518107 -234.295518107 Force two-norm initial, final = 0.217178 0.0442961 Force max component initial, final = 0.155595 0.0274105 Final line search alpha, max atom move = 5.56677e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015473 | 0.015473 | 0.015473 | 0.0 | 80.16 Neigh | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 9.01 Comm | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.13 Other | | 0.001498 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 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 : 31595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31595 -234.29393 -234.29393 20.220899 86.55458 -55.127909 29.236026 -234.29393 0 31600 -234.29398 -234.29398 54.642022 44.833464 23.784547 95.308054 -234.29398 0 31612 -234.29425 -234.29425 5.3306154 6.4433656 4.5515482 4.9969324 -234.29425 0 Loop time of 0.0398319 on 1 procs for 17 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 = -234.29392953 -234.294251946 -234.294251946 Force two-norm initial, final = 0.235315 0.0231199 Force max component initial, final = 0.190033 0.0141426 Final line search alpha, max atom move = 1.43634e-05 2.03136e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028475 | 0.028475 | 0.028475 | 0.0 | 71.49 Neigh | 0.0070531 | 0.0070531 | 0.0070531 | 0.0 | 17.71 Comm | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 3.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.002867 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 18 Dangerous builds = 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 : 31612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31612 -234.2817 -234.2817 44.608525 93.014116 -41.792206 82.603666 -234.2817 0 31632 -234.28206 -234.28206 0.0016977979 -4.2415279 1.9321949 2.3144264 -234.28206 0 Loop time of 0.05039 on 1 procs for 20 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281700474 -234.282063704 -234.282063704 Force two-norm initial, final = 0.291506 0.0128753 Force max component initial, final = 0.204221 0.00931111 Final line search alpha, max atom move = 6.10352e-05 5.68305e-07 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034697 | 0.034697 | 0.034697 | 0.0 | 68.86 Neigh | 0.010129 | 0.010129 | 0.010129 | 0.0 | 20.10 Comm | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003651 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31632 -234.25743 -234.25743 63.678454 78.431052 -30.163526 142.76784 -234.25743 0 31652 -234.25852 -234.25852 4.8778506 4.2128055 4.6863094 5.7344368 -234.25852 0 Loop time of 0.037781 on 1 procs for 20 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257430586 -234.258516967 -234.258516967 Force two-norm initial, final = 0.371815 0.0217486 Force max component initial, final = 0.313493 0.01259 Final line search alpha, max atom move = 1.47083e-05 1.85178e-07 Iterations, force evaluations = 20 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024935 | 0.024935 | 0.024935 | 0.0 | 66.00 Neigh | 0.0089622 | 0.0089622 | 0.0089622 | 0.0 | 23.72 Comm | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.20 Other | | 0.00241 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 24 Dangerous builds = 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 : 31652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31652 -234.22267 -234.22267 87.063904 71.373446 -13.902722 203.72099 -234.22267 0 31700 -234.22536 -234.22536 4.8808149 6.7285176 1.6360948 6.2778323 -234.22536 0 31701 -234.22536 -234.22536 4.8808149 6.7285176 1.6360948 6.2778323 -234.22536 0 Loop time of 0.0841498 on 1 procs for 49 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.222667054 -234.225364029 -234.225364029 Force two-norm initial, final = 0.48757 0.0218919 Force max component initial, final = 0.4474 0.0147802 Final line search alpha, max atom move = 2.06476e-05 3.05176e-07 Iterations, force evaluations = 49 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055859 | 0.055859 | 0.055859 | 0.0 | 66.38 Neigh | 0.019082 | 0.019082 | 0.019082 | 0.0 | 22.68 Comm | 0.0031588 | 0.0031588 | 0.0031588 | 0.0 | 3.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.09 Other | | 0.005952 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 31701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31701 -234.1821 -234.1821 98.309819 52.25126 -4.1662294 246.84443 -234.1821 0 31723 -234.18487 -234.18487 7.1079716 11.03586 11.693808 -1.4057535 -234.18487 0 Loop time of 0.0446188 on 1 procs for 22 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.18210199 -234.184866814 -234.184866814 Force two-norm initial, final = 0.568495 0.0403388 Force max component initial, final = 0.542221 0.0256976 Final line search alpha, max atom move = 4.74011e-06 1.21809e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032777 | 0.032777 | 0.032777 | 0.0 | 73.46 Neigh | 0.0069523 | 0.0069523 | 0.0069523 | 0.0 | 15.58 Comm | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003373 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31723 -234.1362 -234.1362 106.70182 34.332842 15.127716 270.64491 -234.1362 0 31773 -234.14177 -234.14177 5.1150537 8.2719773 -12.095952 19.169135 -234.14177 0 Loop time of 0.0839441 on 1 procs for 50 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.136195937 -234.141772029 -234.141772029 Force two-norm initial, final = 0.617542 0.0545528 Force max component initial, final = 0.594644 0.0421098 Final line search alpha, max atom move = 3.81596e-06 1.6069e-07 Iterations, force evaluations = 50 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056945 | 0.056945 | 0.056945 | 0.0 | 67.84 Neigh | 0.018172 | 0.018172 | 0.018172 | 0.0 | 21.65 Comm | 0.0029957 | 0.0029957 | 0.0029957 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.09 Other | | 0.005754 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 45 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 : 31773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31773 -234.09338 -234.09338 102.99811 12.790094 -1.4852751 297.68952 -234.09338 0 31800 -234.09762 -234.09762 12.853782 -17.041896 120.65087 -65.047629 -234.09762 0 31804 -234.09771 -234.09771 3.4247548 6.5483964 6.9614923 -3.2356243 -234.09771 0 Loop time of 0.0604291 on 1 procs for 31 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.093384499 -234.097714599 -234.097714599 Force two-norm initial, final = 0.670126 0.0334683 Force max component initial, final = 0.654253 0.0153057 Final line search alpha, max atom move = 7.62939e-06 1.16773e-07 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037309 | 0.037309 | 0.037309 | 0.0 | 61.74 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 28.09 Comm | 0.0022421 | 0.0022421 | 0.0022421 | 0.0 | 3.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.003831 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 39 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 : 31804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31804 -234.05175 -234.05175 94.364797 -3.1944741 20.150178 266.13869 -234.05175 0 31845 -234.05556 -234.05556 12.448236 10.212017 16.554214 10.578477 -234.05556 0 Loop time of 0.06952 on 1 procs for 41 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.051750132 -234.055559123 -234.055559123 Force two-norm initial, final = 0.598574 0.0522746 Force max component initial, final = 0.585087 0.0364033 Final line search alpha, max atom move = 4.19159e-06 1.52588e-07 Iterations, force evaluations = 41 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044872 | 0.044872 | 0.044872 | 0.0 | 64.54 Neigh | 0.017601 | 0.017601 | 0.017601 | 0.0 | 25.32 Comm | 0.0025904 | 0.0025904 | 0.0025904 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.09 Other | | 0.004396 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 31845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31845 -234.01257 -234.01257 94.531127 -7.2322783 28.646628 262.17903 -234.01257 0 31900 -234.01776 -234.01776 55.797632 46.450817 83.71897 37.22311 -234.01776 0 31907 -234.01784 -234.01784 7.2015173 7.4827947 12.369917 1.7518402 -234.01784 0 Loop time of 0.103966 on 1 procs for 62 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 = -234.012569578 -234.017836456 -234.017836456 Force two-norm initial, final = 0.593405 0.0357146 Force max component initial, final = 0.576528 0.0272079 Final line search alpha, max atom move = 5.93931e-06 1.61596e-07 Iterations, force evaluations = 62 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063504 | 0.063504 | 0.063504 | 0.0 | 61.08 Neigh | 0.029462 | 0.029462 | 0.029462 | 0.0 | 28.34 Comm | 0.0045521 | 0.0045521 | 0.0045521 | 0.0 | 4.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.08 Other | | 0.006353 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 74 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 : 31907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31907 -234.01346 -234.01346 17.56046 13.142304 11.827369 27.711707 -234.01346 0 31944 -234.01422 -234.01422 4.6575934 6.0520289 -4.130631 12.051382 -234.01422 0 Loop time of 0.066088 on 1 procs for 37 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013459169 -234.014217095 -234.014217095 Force two-norm initial, final = 0.0755859 0.0331044 Force max component initial, final = 0.0609544 0.0265089 Final line search alpha, max atom move = 5.9869e-06 1.58706e-07 Iterations, force evaluations = 37 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045131 | 0.045131 | 0.045131 | 0.0 | 68.29 Neigh | 0.013923 | 0.013923 | 0.013923 | 0.0 | 21.07 Comm | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.08 Other | | 0.004594 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 36 Dangerous builds = 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 : 31944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31944 -233.97681 -233.97681 73.071783 -12.135233 2.0885239 229.26206 -233.97681 0 31995 -233.97935 -233.97935 7.8880124 5.5559481 9.0544153 9.0536739 -233.97935 0 Loop time of 0.082274 on 1 procs for 51 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.976809159 -233.979347692 -233.979347692 Force two-norm initial, final = 0.515384 0.0332813 Force max component initial, final = 0.504301 0.019922 Final line search alpha, max atom move = 8.60669e-06 1.71463e-07 Iterations, force evaluations = 51 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056161 | 0.056161 | 0.056161 | 0.0 | 68.26 Neigh | 0.017249 | 0.017249 | 0.017249 | 0.0 | 20.96 Comm | 0.0029328 | 0.0029328 | 0.0029328 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.09 Other | | 0.005859 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 31995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31995 -233.94659 -233.94659 61.383094 -15.285983 10.445173 188.99009 -233.94659 0 32000 -233.94692 -233.94692 157.57954 131.42559 44.445758 296.86726 -233.94692 0 32041 -233.94819 -233.94819 2.7963944 0.9362054 2.9503211 4.5026567 -233.94819 0 Loop time of 0.0789599 on 1 procs for 46 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.946591466 -233.948191025 -233.948191025 Force two-norm initial, final = 0.424648 0.0140353 Force max component initial, final = 0.415808 0.00990483 Final line search alpha, max atom move = 6.10352e-05 6.04543e-07 Iterations, force evaluations = 46 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05056 | 0.05056 | 0.05056 | 0.0 | 64.03 Neigh | 0.020227 | 0.020227 | 0.020227 | 0.0 | 25.62 Comm | 0.0029252 | 0.0029252 | 0.0029252 | 0.0 | 3.70 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.08 Other | | 0.005161 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 46 Dangerous builds = 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 : 32041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32041 -233.91961 -233.91961 42.123375 -25.904643 1.7455863 150.52918 -233.91961 0 32058 -233.92042 -233.92042 -9.1975876 -1.4562862 -12.739177 -13.3973 -233.92042 0 Loop time of 0.039474 on 1 procs for 17 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.919610217 -233.920419948 -233.920419948 Force two-norm initial, final = 0.342829 0.0429749 Force max component initial, final = 0.33125 0.0294762 Final line search alpha, max atom move = 6.55576e-06 1.93239e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028327 | 0.028327 | 0.028327 | 0.0 | 71.76 Neigh | 0.0068216 | 0.0068216 | 0.0068216 | 0.0 | 17.28 Comm | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002952 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32058 -233.89605 -233.89605 18.691183 -32.656356 -14.355319 103.08522 -233.89605 0 32100 -233.89727 -233.89727 -28.285121 -7.9756822 -38.711827 -38.167853 -233.89727 0 32120 -233.89739 -233.89739 4.6118599 4.9113097 4.7896256 4.1346445 -233.89739 0 Loop time of 0.102436 on 1 procs for 62 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.896050432 -233.897387322 -233.897387322 Force two-norm initial, final = 0.246397 0.0190895 Force max component initial, final = 0.226881 0.0108114 Final line search alpha, max atom move = 2.82272e-05 3.05176e-07 Iterations, force evaluations = 62 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066082 | 0.066082 | 0.066082 | 0.0 | 64.51 Neigh | 0.025529 | 0.025529 | 0.025529 | 0.0 | 24.92 Comm | 0.0038414 | 0.0038414 | 0.0038414 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.09 Other | | 0.006876 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 32120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32120 -233.8785 -233.8785 23.973792 -23.434034 3.9135509 91.441858 -233.8785 0 32144 -233.87885 -233.87885 1.6367354 0.63657733 -4.3920176 8.6656466 -233.87885 0 Loop time of 0.0551858 on 1 procs for 24 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.878497592 -233.878853229 -233.878853229 Force two-norm initial, final = 0.211619 0.0237622 Force max component initial, final = 0.201271 0.0190722 Final line search alpha, max atom move = 1.60011e-05 3.05176e-07 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036576 | 0.036576 | 0.036576 | 0.0 | 66.28 Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 23.07 Comm | 0.001977 | 0.001977 | 0.001977 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.10 Other | | 0.00385 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 32144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32144 -233.86607 -233.86607 14.444309 -19.414465 -4.7002729 67.447666 -233.86607 0 32200 -233.86675 -233.86675 -0.86111932 -1.9891789 4.7690565 -5.3632356 -233.86675 0 32205 -233.8668 -233.8668 17.891023 6.5901686 16.773351 30.309551 -233.8668 0 Loop time of 0.097584 on 1 procs for 61 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.866067855 -233.866801407 -233.866801407 Force two-norm initial, final = 0.156896 0.0781307 Force max component initial, final = 0.14847 0.0667157 Final line search alpha, max atom move = 1.65667e-06 1.10526e-07 Iterations, force evaluations = 61 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064189 | 0.064189 | 0.064189 | 0.0 | 65.78 Neigh | 0.022633 | 0.022633 | 0.022633 | 0.0 | 23.19 Comm | 0.0035076 | 0.0035076 | 0.0035076 | 0.0 | 3.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.07 Other | | 0.007164 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 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 : 32205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32205 -233.86098 -233.86098 23.870957 -1.8646337 16.283771 57.193734 -233.86098 0 32206 -233.86098 -233.86098 23.870957 -1.8646337 16.283771 57.193734 -233.86098 0 Loop time of 0.018219 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.860982377 -233.860982377 -233.860982377 Force two-norm initial, final = 0.131821 0.131821 Force max component initial, final = 0.125902 0.125902 Final line search alpha, max atom move = 6.05979e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015512 | 0.015512 | 0.015512 | 0.0 | 85.14 Neigh | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 3.44 Comm | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001521 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 32206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32206 -233.86231 -233.86231 22.515953 1.5916694 14.89357 51.06262 -233.86231 0 32207 -233.86231 -233.86231 22.515953 1.5916694 14.89357 51.06262 -233.86231 0 Loop time of 0.0170989 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.862313359 -233.862313359 -233.862313359 Force two-norm initial, final = 0.117857 0.117857 Force max component initial, final = 0.112405 0.112405 Final line search alpha, max atom move = 6.7874e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014178 | 0.014178 | 0.014178 | 0.0 | 82.92 Neigh | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 5.81 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.14 Other | | 0.001384 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 32207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32207 -233.87063 -233.87063 13.991716 16.514492 12.78554 12.675117 -233.87063 0 32208 -233.87063 -233.87063 13.991716 16.514492 12.78554 12.675117 -233.87063 0 Loop time of 0.015034 on 1 procs for 1 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.870628013 -233.870628013 -233.870628013 Force two-norm initial, final = 0.0549205 0.0549205 Force max component initial, final = 0.0363537 0.0363537 Final line search alpha, max atom move = 2.09866e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012819 | 0.012819 | 0.012819 | 0.0 | 85.27 Neigh | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 4.27 Comm | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.07 Other | | 0.001153 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 32208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32208 -233.88505 -233.88505 -1.2580129 40.438174 10.560294 -54.772507 -233.88505 0 32219 -233.88525 -233.88525 3.493211 3.2950587 5.794586 1.3899883 -233.88525 0 Loop time of 0.0249059 on 1 procs for 11 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.885045884 -233.885248843 -233.885248843 Force two-norm initial, final = 0.155919 0.0198455 Force max component initial, final = 0.120572 0.0127555 Final line search alpha, max atom move = 2.3925e-05 3.05176e-07 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020719 | 0.020719 | 0.020719 | 0.0 | 83.19 Neigh | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 6.11 Comm | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.001906 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 32219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32219 -233.9047 -233.9047 -18.245023 32.171 4.1737058 -91.079775 -233.9047 0 32241 -233.90533 -233.90533 5.7598905 7.0095977 4.3763178 5.8937558 -233.90533 0 Loop time of 0.036979 on 1 procs for 22 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.904702196 -233.905326812 -233.905326812 Force two-norm initial, final = 0.218525 0.0250765 Force max component initial, final = 0.20049 0.0154265 Final line search alpha, max atom move = 1.64873e-05 2.54343e-07 Iterations, force evaluations = 22 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02559 | 0.02559 | 0.02559 | 0.0 | 69.20 Neigh | 0.0078087 | 0.0078087 | 0.0078087 | 0.0 | 21.12 Comm | 0.001255 | 0.001255 | 0.001255 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002297 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 32241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32241 -233.92903 -233.92903 -24.316682 35.359526 3.5975814 -111.90715 -233.92903 0 32252 -233.92953 -233.92953 14.359193 15.12765 17.270922 10.679008 -233.92953 0 Loop time of 0.036181 on 1 procs for 11 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.929034862 -233.929528314 -233.929528314 Force two-norm initial, final = 0.262896 0.059586 Force max component initial, final = 0.246311 0.0380095 Final line search alpha, max atom move = 2.73284e-06 1.03874e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024793 | 0.024793 | 0.024793 | 0.0 | 68.52 Neigh | 0.0075397 | 0.0075397 | 0.0075397 | 0.0 | 20.84 Comm | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.11 Other | | 0.002543 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32252 -233.95619 -233.95619 -26.367278 36.997122 16.171088 -132.27005 -233.95619 0 32270 -233.95757 -233.95757 8.8853192 1.8360524 5.0633477 19.756558 -233.95757 0 Loop time of 0.0467579 on 1 procs for 18 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956185621 -233.957569647 -233.957569647 Force two-norm initial, final = 0.311083 0.0532244 Force max component initial, final = 0.291093 0.0434893 Final line search alpha, max atom move = 3.30519e-06 1.4374e-07 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033679 | 0.033679 | 0.033679 | 0.0 | 72.03 Neigh | 0.0079598 | 0.0079598 | 0.0079598 | 0.0 | 17.02 Comm | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003505 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 32270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32270 -233.98687 -233.98687 -44.037705 17.222283 1.7723773 -151.10778 -233.98687 0 32300 -233.98915 -233.98915 92.339679 180.44798 69.403797 27.167259 -233.98915 0 32307 -233.98947 -233.98947 11.030136 10.895974 11.554684 10.639751 -233.98947 0 Loop time of 0.0716081 on 1 procs for 37 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.986866989 -233.989474333 -233.989474333 Force two-norm initial, final = 0.347574 0.0507164 Force max component initial, final = 0.332504 0.0254203 Final line search alpha, max atom move = 3.0013e-06 7.62939e-08 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048382 | 0.048382 | 0.048382 | 0.0 | 67.57 Neigh | 0.015908 | 0.015908 | 0.015908 | 0.0 | 22.21 Comm | 0.0024915 | 0.0024915 | 0.0024915 | 0.0 | 3.48 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.09 Other | | 0.004743 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 32307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32307 -234.02224 -234.02224 -56.197419 23.135275 3.5911692 -195.3187 -234.02224 0 32375 -234.0251 -234.0251 0.9851558 2.9428783 -3.4214166 3.4340057 -234.0251 0 Loop time of 0.106513 on 1 procs for 68 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.022241265 -234.025100032 -234.025100032 Force two-norm initial, final = 0.442051 0.0165723 Force max component initial, final = 0.42969 0.00755648 Final line search alpha, max atom move = 3.05176e-05 2.30606e-07 Iterations, force evaluations = 68 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068124 | 0.068124 | 0.068124 | 0.0 | 63.96 Neigh | 0.027703 | 0.027703 | 0.027703 | 0.0 | 26.01 Comm | 0.0039051 | 0.0039051 | 0.0039051 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.07 Other | | 0.006702 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 69 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32375 -234.06071 -234.06071 -78.348428 10.802991 -15.475837 -230.37244 -234.06071 0 32400 -234.06321 -234.06321 -11.141652 -8.6013832 -8.8244986 -15.999075 -234.06321 0 32408 -234.06349 -234.06349 8.4652605 11.666416 6.7093213 7.0200446 -234.06349 0 Loop time of 0.0629971 on 1 procs for 33 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060711642 -234.063485504 -234.063485504 Force two-norm initial, final = 0.518849 0.0439394 Force max component initial, final = 0.506687 0.0256456 Final line search alpha, max atom move = 5.94987e-06 1.52588e-07 Iterations, force evaluations = 33 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041438 | 0.041438 | 0.041438 | 0.0 | 65.78 Neigh | 0.015272 | 0.015272 | 0.015272 | 0.0 | 24.24 Comm | 0.0022612 | 0.0022612 | 0.0022612 | 0.0 | 3.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.003961 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 32408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32408 -234.1 -234.1 -78.812462 9.1577299 -6.3529295 -239.24219 -234.1 0 32473 -234.10618 -234.10618 13.664139 14.526773 11.351434 15.11421 -234.10618 0 Loop time of 0.102029 on 1 procs for 65 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.10000164 -234.106181759 -234.106181759 Force two-norm initial, final = 0.544254 0.0621238 Force max component initial, final = 0.526044 0.0332414 Final line search alpha, max atom move = 2.29515e-06 7.62939e-08 Iterations, force evaluations = 65 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067102 | 0.067102 | 0.067102 | 0.0 | 65.77 Neigh | 0.024647 | 0.024647 | 0.024647 | 0.0 | 24.16 Comm | 0.0036056 | 0.0036056 | 0.0036056 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.07 Other | | 0.006598 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 32473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32473 -234.14656 -234.14656 -84.564175 -3.2868969 0.56631179 -250.97194 -234.14656 0 32500 -234.15006 -234.15006 4.9425174 -11.68961 -3.4073933 29.924556 -234.15006 0 32560 -234.15251 -234.15251 -5.6642423 -8.0011481 -0.24977495 -8.7418037 -234.15251 0 Loop time of 0.12783 on 1 procs for 87 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.146556876 -234.152510009 -234.152510009 Force two-norm initial, final = 0.562974 0.0294676 Force max component initial, final = 0.551628 0.0192208 Final line search alpha, max atom move = 1.22949e-05 2.36318e-07 Iterations, force evaluations = 87 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083559 | 0.083559 | 0.083559 | 0.0 | 65.37 Neigh | 0.03121 | 0.03121 | 0.03121 | 0.0 | 24.42 Comm | 0.0046871 | 0.0046871 | 0.0046871 | 0.0 | 3.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.10 Other | | 0.008229 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14834 ave 14834 max 14834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14834 Ave neighs/atom = 127.879 Neighbor list builds = 85 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 : 32560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32560 -234.19277 -234.19277 -106.48058 -45.099855 -3.826893 -270.51499 -234.19277 0 32600 -234.19694 -234.19694 -5.3611175 -5.2223528 -4.4458045 -6.4151951 -234.19694 0 32655 -234.19773 -234.19773 2.2600125 3.3814888 -2.6046155 6.0031644 -234.19773 0 Loop time of 0.145361 on 1 procs for 95 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.192771182 -234.197730219 -234.197730219 Force two-norm initial, final = 0.616968 0.019579 Force max component initial, final = 0.594409 0.0131952 Final line search alpha, max atom move = 2.48017e-05 3.27263e-07 Iterations, force evaluations = 95 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094193 | 0.094193 | 0.094193 | 0.0 | 64.80 Neigh | 0.035892 | 0.035892 | 0.035892 | 0.0 | 24.69 Comm | 0.0053577 | 0.0053577 | 0.0053577 | 0.0 | 3.69 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.08 Other | | 0.009777 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 32655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32655 -234.23604 -234.23604 -96.374792 -55.811006 5.0767226 -238.39009 -234.23604 0 32700 -234.23879 -234.23879 29.483363 72.951432 -16.983431 32.48209 -234.23879 0 32707 -234.23886 -234.23886 4.3530962 12.809081 -5.8405884 6.0907964 -234.23886 0 Loop time of 0.0889809 on 1 procs for 52 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236035348 -234.238862665 -234.238862665 Force two-norm initial, final = 0.54893 0.0367053 Force max component initial, final = 0.523639 0.0281262 Final line search alpha, max atom move = 7.95738e-06 2.23811e-07 Iterations, force evaluations = 52 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058752 | 0.058752 | 0.058752 | 0.0 | 66.03 Neigh | 0.020826 | 0.020826 | 0.020826 | 0.0 | 23.41 Comm | 0.0032134 | 0.0032134 | 0.0032134 | 0.0 | 3.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.08 Other | | 0.006094 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 32707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32707 -234.27006 -234.27006 -82.437043 -66.7612 14.851721 -195.40165 -234.27006 0 32745 -234.27275 -234.27275 12.208069 22.261388 10.744253 3.6185665 -234.27275 0 Loop time of 0.0725181 on 1 procs for 38 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270061117 -234.272748026 -234.272748026 Force two-norm initial, final = 0.466152 0.0575195 Force max component initial, final = 0.429092 0.0488741 Final line search alpha, max atom move = 2.15991e-06 1.05564e-07 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050356 | 0.050356 | 0.050356 | 0.0 | 69.44 Neigh | 0.014287 | 0.014287 | 0.014287 | 0.0 | 19.70 Comm | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.09 Other | | 0.005307 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 32745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32745 -234.29487 -234.29487 -54.566346 -70.894606 48.350839 -141.15527 -234.29487 0 32775 -234.29625 -234.29625 9.6779966 10.789361 11.646363 6.5982648 -234.29625 0 Loop time of 0.0473659 on 1 procs for 30 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.294866416 -234.296249168 -234.296249168 Force two-norm initial, final = 0.368221 0.0422797 Force max component initial, final = 0.309893 0.0255564 Final line search alpha, max atom move = 4.16993e-06 1.06568e-07 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032974 | 0.032974 | 0.032974 | 0.0 | 69.62 Neigh | 0.0098584 | 0.0098584 | 0.0098584 | 0.0 | 20.81 Comm | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.002898 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 32775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32775 -234.30724 -234.30724 -28.044371 -82.402769 67.493591 -69.223934 -234.30724 0 32791 -234.30765 -234.30765 4.8042669 6.5372846 5.4935481 2.381968 -234.30765 0 Loop time of 0.037878 on 1 procs for 16 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.307235256 -234.30765198 -234.30765198 Force two-norm initial, final = 0.281207 0.0314969 Force max component initial, final = 0.180879 0.0143527 Final line search alpha, max atom move = 1.06313e-05 1.52588e-07 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027129 | 0.027129 | 0.027129 | 0.0 | 71.62 Neigh | 0.0067713 | 0.0067713 | 0.0067713 | 0.0 | 17.88 Comm | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002681 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 18 Dangerous builds = 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 : 32791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32791 -234.30791 -234.30791 1.172751 -72.037656 78.509037 -2.9531284 -234.30791 0 32800 -234.3082 -234.3082 9.2219551 6.0432976 8.8317993 12.790768 -234.3082 0 32801 -234.3082 -234.3082 9.2219551 6.0432976 8.8317993 12.790768 -234.3082 0 Loop time of 0.027566 on 1 procs for 10 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.307911947 -234.308200392 -234.308200392 Force two-norm initial, final = 0.235186 0.046542 Force max component initial, final = 0.172318 0.0280747 Final line search alpha, max atom move = 4.62593e-06 1.29872e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020458 | 0.020458 | 0.020458 | 0.0 | 74.21 Neigh | 0.004179 | 0.004179 | 0.004179 | 0.0 | 15.16 Comm | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 3.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001992 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32801 -234.30039 -234.30039 37.58246 -47.588887 92.280317 68.05595 -234.30039 0 32805 -234.30045 -234.30045 2.4958802 5.095565 6.1464197 -3.7543442 -234.30045 0 Loop time of 0.0224771 on 1 procs for 4 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.300393349 -234.300446586 -234.300446586 Force two-norm initial, final = 0.273164 0.0272569 Force max component initial, final = 0.202541 0.0134877 Final line search alpha, max atom move = 1.02611e-05 1.38398e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017117 | 0.017117 | 0.017117 | 0.0 | 76.15 Neigh | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 13.02 Comm | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001691 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32805 -234.28773 -234.28773 54.470205 -28.059922 94.904556 96.565983 -234.28773 0 32833 -234.28852 -234.28852 25.687055 5.3345968 34.051429 37.67514 -234.28852 0 Loop time of 0.053293 on 1 procs for 28 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287734077 -234.28852436 -234.28852436 Force two-norm initial, final = 0.308372 0.112728 Force max component initial, final = 0.211964 0.0826932 Final line search alpha, max atom move = 8.74964e-07 7.23536e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035226 | 0.035226 | 0.035226 | 0.0 | 66.10 Neigh | 0.012426 | 0.012426 | 0.012426 | 0.0 | 23.32 Comm | 0.0019505 | 0.0019505 | 0.0019505 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003649 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 30 Dangerous builds = 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 : 32833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32833 -234.27455 -234.27455 90.187003 -11.776369 118.27071 164.06667 -234.27455 0 32851 -234.27534 -234.27534 -4.4163158 0.83648787 -4.1679905 -9.9174447 -234.27534 0 Loop time of 0.037328 on 1 procs for 18 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.274549728 -234.275343727 -234.275343727 Force two-norm initial, final = 0.449301 0.027248 Force max component initial, final = 0.360152 0.0217679 Final line search alpha, max atom move = 1.67425e-05 3.64449e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024956 | 0.024956 | 0.024956 | 0.0 | 66.86 Neigh | 0.0084538 | 0.0084538 | 0.0084538 | 0.0 | 22.65 Comm | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002531 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 32851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32851 -234.26243 -234.26243 64.517437 -2.915361 69.415588 127.05208 -234.26243 0 32871 -234.26342 -234.26342 6.3068736 7.1265382 6.4842743 5.3098082 -234.26342 0 Loop time of 0.0474169 on 1 procs for 20 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262434664 -234.263416844 -234.263416844 Force two-norm initial, final = 0.325575 0.0287309 Force max component initial, final = 0.27896 0.0156519 Final line search alpha, max atom move = 9.74886e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031772 | 0.031772 | 0.031772 | 0.0 | 67.01 Neigh | 0.010367 | 0.010367 | 0.010367 | 0.0 | 21.86 Comm | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003442 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 32871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32871 -234.25309 -234.25309 73.833428 16.860326 65.269048 139.37091 -234.25309 0 32900 -234.25436 -234.25436 -8.3657868 -22.463974 11.286988 -13.920374 -234.25436 0 32948 -234.25442 -234.25442 4.8312106 3.1900879 5.8949138 5.4086301 -234.25442 0 Loop time of 0.19565 on 1 procs for 77 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.253086538 -234.254421347 -234.254421347 Force two-norm initial, final = 0.346104 0.0203411 Force max component initial, final = 0.30605 0.0129475 Final line search alpha, max atom move = 0.0482719 0.000625 Iterations, force evaluations = 77 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12932 | 0.12932 | 0.12932 | 0.0 | 66.10 Neigh | 0.044622 | 0.044622 | 0.044622 | 0.0 | 22.81 Comm | 0.0072718 | 0.0072718 | 0.0072718 | 0.0 | 3.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.09 Other | | 0.01424 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 106 Dangerous builds = 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 : 32948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32948 -234.24774 -234.24774 63.88042 22.872496 47.518824 121.24994 -234.24774 0 32964 -234.24814 -234.24814 1.0789779 -7.2521165 -6.451414 16.940464 -234.24814 0 Loop time of 0.051322 on 1 procs for 16 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247736201 -234.248136958 -234.248136958 Force two-norm initial, final = 0.294303 0.048851 Force max component initial, final = 0.266303 0.0372054 Final line search alpha, max atom move = 4.19841e-06 1.56204e-07 Iterations, force evaluations = 16 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036781 | 0.036781 | 0.036781 | 0.0 | 71.67 Neigh | 0.0087285 | 0.0087285 | 0.0087285 | 0.0 | 17.01 Comm | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.10 Other | | 0.004002 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 32964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32964 -234.24458 -234.24458 43.898995 12.164407 18.126862 101.40572 -234.24458 0 32974 -234.24495 -234.24495 2.6521734 -5.2217784 0.4638672 12.714431 -234.24495 0 Loop time of 0.0276599 on 1 procs for 10 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244576245 -234.244945535 -234.244945535 Force two-norm initial, final = 0.230033 0.0399088 Force max component initial, final = 0.222752 0.0279268 Final line search alpha, max atom move = 5.46385e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01902 | 0.01902 | 0.01902 | 0.0 | 68.76 Neigh | 0.0059109 | 0.0059109 | 0.0059109 | 0.0 | 21.37 Comm | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.001753 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32974 -234.2442 -234.2442 20.880134 2.7687485 7.7795778 52.092076 -234.2442 0 32975 -234.2442 -234.2442 20.880134 2.7687485 7.7795778 52.092076 -234.2442 0 Loop time of 0.0195019 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244199103 -234.244199103 -234.244199103 Force two-norm initial, final = 0.11787 0.11787 Force max component initial, final = 0.11444 0.11444 Final line search alpha, max atom move = 6.66673e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016222 | 0.016222 | 0.016222 | 0.0 | 83.18 Neigh | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 4.85 Comm | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.17 Other | | 0.001719 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 32975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32975 -234.24569 -234.24569 12.876555 -4.2630377 -1.5990498 44.491754 -234.24569 0 32976 -234.24569 -234.24569 12.876555 -4.2630377 -1.5990498 44.491754 -234.24569 0 Loop time of 0.0196218 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245687157 -234.245687157 -234.245687157 Force two-norm initial, final = 0.102239 0.102239 Force max component initial, final = 0.0977428 0.0977428 Final line search alpha, max atom move = 7.80558e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016361 | 0.016361 | 0.016361 | 0.0 | 83.38 Neigh | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 4.90 Comm | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001706 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 32976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32976 -234.24928 -234.24928 -16.474485 -19.444131 -27.275211 -2.7041123 -234.24928 0 32997 -234.24982 -234.24982 8.5328404 6.19421 6.4187273 12.985584 -234.24982 0 Loop time of 0.0506432 on 1 procs for 21 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249275206 -234.249821748 -234.249821748 Force two-norm initial, final = 0.0915116 0.03764 Force max component initial, final = 0.0599202 0.0285254 Final line search alpha, max atom move = 5.3492e-06 1.52588e-07 Iterations, force evaluations = 21 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035064 | 0.035064 | 0.035064 | 0.0 | 69.24 Neigh | 0.0099263 | 0.0099263 | 0.0099263 | 0.0 | 19.60 Comm | 0.001811 | 0.001811 | 0.001811 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.12 Other | | 0.003783 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 32997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32997 -234.25596 -234.25596 -34.251082 -6.0265774 -35.316096 -61.410574 -234.25596 0 33000 -234.25599 -234.25599 30.604056 9.735791 33.382178 48.694198 -234.25599 0 33006 -234.25624 -234.25624 1.766241 5.5396274 -18.997861 18.756957 -234.25624 0 Loop time of 0.0222661 on 1 procs for 9 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.2559579 -234.256244488 -234.256244488 Force two-norm initial, final = 0.162189 0.0607557 Force max component initial, final = 0.134902 0.0417269 Final line search alpha, max atom move = 3.2501e-06 1.35617e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016056 | 0.016056 | 0.016056 | 0.0 | 72.11 Neigh | 0.0040021 | 0.0040021 | 0.0040021 | 0.0 | 17.97 Comm | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.06 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001419 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 33006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33006 -234.2645 -234.2645 -47.016328 3.0367087 -74.683985 -69.401707 -234.2645 0 33021 -234.26504 -234.26504 7.7495433 8.1059947 8.6566627 6.4859725 -234.26504 0 Loop time of 0.0293889 on 1 procs for 15 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264495474 -234.265039548 -234.265039548 Force two-norm initial, final = 0.230634 0.0345842 Force max component initial, final = 0.164046 0.0190148 Final line search alpha, max atom move = 4.9724e-06 9.45493e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021222 | 0.021222 | 0.021222 | 0.0 | 72.21 Neigh | 0.0052686 | 0.0052686 | 0.0052686 | 0.0 | 17.93 Comm | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.001899 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 33021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33021 -234.27514 -234.27514 -42.959212 16.127477 -59.022899 -85.982214 -234.27514 0 33033 -234.27573 -234.27573 4.0600776 -1.3890576 3.273619 10.295671 -234.27573 0 Loop time of 0.0248902 on 1 procs for 12 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275142336 -234.275732451 -234.275732451 Force two-norm initial, final = 0.237411 0.0316585 Force max component initial, final = 0.188837 0.0226135 Final line search alpha, max atom move = 6.74764e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018497 | 0.018497 | 0.018497 | 0.0 | 74.31 Neigh | 0.0039027 | 0.0039027 | 0.0039027 | 0.0 | 15.68 Comm | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.001654 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 33033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33033 -234.2864 -234.2864 -43.693162 16.808562 -72.082623 -75.805424 -234.2864 0 33044 -234.28703 -234.28703 4.712443 0.31017384 4.678635 9.1485203 -234.28703 0 Loop time of 0.031399 on 1 procs for 11 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.286404185 -234.28702766 -234.28702766 Force two-norm initial, final = 0.237871 0.0323657 Force max component initial, final = 0.166467 0.0200907 Final line search alpha, max atom move = 9.502e-06 1.90902e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021703 | 0.021703 | 0.021703 | 0.0 | 69.12 Neigh | 0.0064168 | 0.0064168 | 0.0064168 | 0.0 | 20.44 Comm | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.11 Other | | 0.002177 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 33044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33044 -234.29616 -234.29616 -31.655055 33.88939 -72.639963 -56.214591 -234.29616 0 33059 -234.2967 -234.2967 2.1274392 0.97465481 13.864327 -8.4566639 -234.2967 0 Loop time of 0.03016 on 1 procs for 15 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.296156266 -234.296699616 -234.296699616 Force two-norm initial, final = 0.218497 0.043983 Force max component initial, final = 0.159497 0.0304475 Final line search alpha, max atom move = 5.51261e-06 1.67845e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023456 | 0.023456 | 0.023456 | 0.0 | 77.77 Neigh | 0.0035508 | 0.0035508 | 0.0035508 | 0.0 | 11.77 Comm | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002228 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33059 -234.30117 -234.30117 -12.002565 58.927465 -59.461002 -35.474159 -234.30117 0 33062 -234.30121 -234.30121 24.989332 36.642605 12.371554 25.953836 -234.30121 0 Loop time of 0.0186841 on 1 procs for 3 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301168312 -234.301206036 -234.301206036 Force two-norm initial, final = 0.200553 0.104053 Force max component initial, final = 0.130549 0.0804252 Final line search alpha, max atom move = 9.48633e-07 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016008 | 0.016008 | 0.016008 | 0.0 | 85.68 Neigh | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 3.35 Comm | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001519 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 33062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33062 -234.29721 -234.29721 40.25757 116.23586 -48.481684 53.018539 -234.29721 0 33066 -234.29725 -234.29725 2.7621717 4.7987355 3.6251539 -0.13737415 -234.29725 0 Loop time of 0.0217211 on 1 procs for 4 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297207749 -234.297251273 -234.297251273 Force two-norm initial, final = 0.301083 0.0285337 Force max component initial, final = 0.255178 0.0105319 Final line search alpha, max atom move = 7.62939e-06 8.03519e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017407 | 0.017407 | 0.017407 | 0.0 | 80.14 Neigh | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 9.07 Comm | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001681 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33066 -234.28203 -234.28203 47.322329 95.850893 -43.367102 89.483197 -234.28203 0 33100 -234.28282 -234.28282 0.54911006 2.1301842 2.3328369 -2.815691 -234.28282 0 33114 -234.28285 -234.28285 3.9845257 9.0464564 -0.16261406 3.0697347 -234.28285 0 Loop time of 0.0728869 on 1 procs for 48 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.282033197 -234.282850888 -234.282850888 Force two-norm initial, final = 0.310541 0.021294 Force max component initial, final = 0.210444 0.0198592 Final line search alpha, max atom move = 1.34584e-05 2.67274e-07 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050591 | 0.050591 | 0.050591 | 0.0 | 69.41 Neigh | 0.014605 | 0.014605 | 0.014605 | 0.0 | 20.04 Comm | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 3.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.005113 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 33114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33114 -234.2558 -234.2558 72.482399 94.590437 -32.032792 154.88955 -234.2558 0 33166 -234.2571 -234.2571 1.0636492 2.3353188 -0.6501611 1.50579 -234.2571 0 Loop time of 0.0804729 on 1 procs for 52 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255795471 -234.257103133 -234.257103133 Force two-norm initial, final = 0.412787 0.00720843 Force max component initial, final = 0.340099 0.00512793 Final line search alpha, max atom move = 0.00012207 6.25968e-07 Iterations, force evaluations = 52 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053263 | 0.053263 | 0.053263 | 0.0 | 66.19 Neigh | 0.018765 | 0.018765 | 0.018765 | 0.0 | 23.32 Comm | 0.0029373 | 0.0029373 | 0.0029373 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.09 Other | | 0.005436 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33166 -234.21952 -234.21952 86.836045 70.507174 -18.638365 208.63933 -234.21952 0 33200 -234.2219 -234.2219 -18.453833 -10.189586 10.35623 -55.528143 -234.2219 0 33213 -234.222 -234.222 1.6698979 -0.10655423 0.075976035 5.040272 -234.222 0 Loop time of 0.0915511 on 1 procs for 47 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219518565 -234.221996375 -234.221996375 Force two-norm initial, final = 0.497793 0.0149891 Force max component initial, final = 0.458201 0.011067 Final line search alpha, max atom move = 3.05176e-05 3.37738e-07 Iterations, force evaluations = 47 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054125 | 0.054125 | 0.054125 | 0.0 | 59.12 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 30.48 Comm | 0.0036106 | 0.0036106 | 0.0036106 | 0.0 | 3.94 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.07 Other | | 0.00583 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 62 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 : 33213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33213 -234.17688 -234.17688 98.307005 45.590604 -5.5351704 254.86558 -234.17688 0 33251 -234.18052 -234.18052 2.4906189 3.4936516 2.6152915 1.3629135 -234.18052 0 Loop time of 0.068783 on 1 procs for 38 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17687927 -234.180517746 -234.180517746 Force two-norm initial, final = 0.58454 0.0151715 Force max component initial, final = 0.559843 0.00767731 Final line search alpha, max atom move = 3.05176e-05 2.34293e-07 Iterations, force evaluations = 38 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044185 | 0.044185 | 0.044185 | 0.0 | 64.24 Neigh | 0.017191 | 0.017191 | 0.017191 | 0.0 | 24.99 Comm | 0.0026281 | 0.0026281 | 0.0026281 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.004725 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 40 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 : 33251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33251 -234.13168 -234.13168 103.58845 26.937439 6.7455955 277.0823 -234.13168 0 33300 -234.13619 -234.13619 4.2764429 -12.242562 4.1274302 20.944461 -234.13619 0 33322 -234.13659 -234.13659 5.444739 8.686231 2.8593575 4.7886287 -234.13659 0 Loop time of 0.103878 on 1 procs for 71 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.131680559 -234.136593517 -234.136593517 Force two-norm initial, final = 0.628543 0.0258292 Force max component initial, final = 0.608803 0.0190951 Final line search alpha, max atom move = 1.23443e-05 2.35716e-07 Iterations, force evaluations = 71 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066233 | 0.066233 | 0.066233 | 0.0 | 63.76 Neigh | 0.026895 | 0.026895 | 0.026895 | 0.0 | 25.89 Comm | 0.0038612 | 0.0038612 | 0.0038612 | 0.0 | 3.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.08 Other | | 0.006794 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33322 -234.08776 -234.08776 105.05486 13.512534 13.622212 288.02982 -234.08776 0 33363 -234.09223 -234.09223 10.636454 10.171328 10.028658 11.709376 -234.09223 0 Loop time of 0.061763 on 1 procs for 41 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.087755493 -234.092229936 -234.092229936 Force two-norm initial, final = 0.651641 0.0444749 Force max component initial, final = 0.633034 0.0257282 Final line search alpha, max atom move = 3.07963e-06 7.92333e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041469 | 0.041469 | 0.041469 | 0.0 | 67.14 Neigh | 0.014017 | 0.014017 | 0.014017 | 0.0 | 22.69 Comm | 0.0022705 | 0.0022705 | 0.0022705 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.09 Other | | 0.00395 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33363 -234.04641 -234.04641 102.83907 1.5282351 23.0657 283.92326 -234.04641 0 33383 -234.04932 -234.04932 6.5357679 5.6658167 5.3519035 8.5895836 -234.04932 0 Loop time of 0.0441501 on 1 procs for 20 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.046406347 -234.049315085 -234.049315085 Force two-norm initial, final = 0.638862 0.0362317 Force max component initial, final = 0.624192 0.0188781 Final line search alpha, max atom move = 8.08278e-06 1.52588e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02962 | 0.02962 | 0.02962 | 0.0 | 67.09 Neigh | 0.010064 | 0.010064 | 0.010064 | 0.0 | 22.79 Comm | 0.001555 | 0.001555 | 0.001555 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.002878 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 33383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33383 -234.00559 -234.00559 90.36333 -11.426208 16.835795 265.6804 -234.00559 0 33400 -234.00939 -234.00939 25.099784 28.271349 30.884695 16.143308 -234.00939 0 33466 -234.01282 -234.01282 8.8421381 11.475055 -0.27820554 15.329565 -234.01282 0 Loop time of 0.122295 on 1 procs for 83 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.005588445 -234.01282421 -234.01282421 Force two-norm initial, final = 0.601453 0.0478944 Force max component initial, final = 0.584249 0.0337046 Final line search alpha, max atom move = 4.34036e-06 1.4629e-07 Iterations, force evaluations = 83 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079363 | 0.079363 | 0.079363 | 0.0 | 64.89 Neigh | 0.0305 | 0.0305 | 0.0305 | 0.0 | 24.94 Comm | 0.0045445 | 0.0045445 | 0.0045445 | 0.0 | 3.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.07 Other | | 0.007775 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 81 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 : 33466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33466 -234.01061 -234.01061 14.114915 14.321264 -0.44807791 28.471558 -234.01061 0 33467 -234.01061 -234.01061 14.114915 14.321264 -0.44807791 28.471558 -234.01061 0 Loop time of 0.0136688 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.010612487 -234.010612487 -234.010612487 Force two-norm initial, final = 0.0749648 0.0749648 Force max component initial, final = 0.0626273 0.0626273 Final line search alpha, max atom move = 1.21822e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011672 | 0.011672 | 0.011672 | 0.0 | 85.40 Neigh | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 4.59 Comm | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.0009964 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 33467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33467 -233.97264 -233.97264 83.267594 -4.2528093 5.1082813 248.94731 -233.97264 0 33500 -233.97601 -233.97601 -21.459759 -36.577301 -16.060132 -11.741842 -233.97601 0 33531 -233.97628 -233.97628 -2.1407866 -1.1245855 -1.7186845 -3.5790898 -233.97628 0 Loop time of 0.109234 on 1 procs for 64 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.972641154 -233.976282878 -233.976282878 Force two-norm initial, final = 0.561467 0.0127973 Force max component initial, final = 0.547596 0.00787123 Final line search alpha, max atom move = 6.10352e-05 4.80422e-07 Iterations, force evaluations = 64 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070483 | 0.070483 | 0.070483 | 0.0 | 64.53 Neigh | 0.027079 | 0.027079 | 0.027079 | 0.0 | 24.79 Comm | 0.0040522 | 0.0040522 | 0.0040522 | 0.0 | 3.71 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.09 Other | | 0.0075 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 60 Dangerous builds = 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 : 33531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33531 -233.94369 -233.94369 50.106028 -22.549355 -1.6313124 174.49875 -233.94369 0 33581 -233.94525 -233.94525 -8.2017269 -10.09526 -11.739821 -2.7701002 -233.94525 0 Loop time of 0.0909979 on 1 procs for 50 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943686729 -233.945248397 -233.945248397 Force two-norm initial, final = 0.39518 0.0355172 Force max component initial, final = 0.383941 0.0258355 Final line search alpha, max atom move = 9.42423e-06 2.4348e-07 Iterations, force evaluations = 50 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060893 | 0.060893 | 0.060893 | 0.0 | 66.92 Neigh | 0.020156 | 0.020156 | 0.020156 | 0.0 | 22.15 Comm | 0.0032878 | 0.0032878 | 0.0032878 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.09 Other | | 0.006582 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 33581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33581 -233.91669 -233.91669 29.693076 -37.891068 -14.301643 141.27194 -233.91669 0 33600 -233.91751 -233.91751 -51.953985 -55.018665 -61.062712 -39.780577 -233.91751 0 33656 -233.91828 -233.91828 6.764077 8.2671879 3.2799183 8.745125 -233.91828 0 Loop time of 0.12131 on 1 procs for 75 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.916689408 -233.918284685 -233.918284685 Force two-norm initial, final = 0.329894 0.0295885 Force max component initial, final = 0.310891 0.0192416 Final line search alpha, max atom move = 7.9301e-06 1.52588e-07 Iterations, force evaluations = 75 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081663 | 0.081663 | 0.081663 | 0.0 | 67.32 Neigh | 0.026366 | 0.026366 | 0.026366 | 0.0 | 21.73 Comm | 0.0043945 | 0.0043945 | 0.0043945 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.09 Other | | 0.008765 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 64 Dangerous builds = 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 : 33656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33656 -233.89434 -233.89434 33.341415 -22.819178 0.61136481 122.23206 -233.89434 0 33674 -233.89488 -233.89488 2.0312704 -5.80405 -7.5817383 19.4796 -233.89488 0 Loop time of 0.0457101 on 1 procs for 18 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.894341968 -233.89487764 -233.89487764 Force two-norm initial, final = 0.279567 0.0486421 Force max component initial, final = 0.269019 0.0428682 Final line search alpha, max atom move = 3.55946e-06 1.52588e-07 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030809 | 0.030809 | 0.030809 | 0.0 | 67.40 Neigh | 0.010064 | 0.010064 | 0.010064 | 0.0 | 22.02 Comm | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003192 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 33674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33674 -233.87597 -233.87597 20.970555 -34.129158 -9.239732 106.28055 -233.87597 0 33700 -233.87644 -233.87644 19.017641 9.1950747 40.273837 7.5840127 -233.87644 0 33706 -233.87646 -233.87646 2.9316936 2.4520591 2.8092296 3.533792 -233.87646 0 Loop time of 0.0595379 on 1 procs for 32 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.8759712 -233.876464683 -233.876464683 Force two-norm initial, final = 0.250248 0.0147451 Force max component initial, final = 0.233936 0.00777703 Final line search alpha, max atom move = 3.05176e-05 2.37336e-07 Iterations, force evaluations = 32 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044346 | 0.044346 | 0.044346 | 0.0 | 74.48 Neigh | 0.0084555 | 0.0084555 | 0.0084555 | 0.0 | 14.20 Comm | 0.001955 | 0.001955 | 0.001955 | 0.0 | 3.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.10 Other | | 0.004696 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33706 -233.86379 -233.86379 15.574331 -17.098658 2.0538395 61.767813 -233.86379 0 33722 -233.864 -233.864 13.331269 -3.8278079 10.022303 33.799312 -233.864 0 Loop time of 0.0400078 on 1 procs for 16 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 = -233.863789673 -233.863996671 -233.863996671 Force two-norm initial, final = 0.144583 0.078978 Force max component initial, final = 0.135969 0.0743995 Final line search alpha, max atom move = 1.90632e-06 1.41829e-07 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026942 | 0.026942 | 0.026942 | 0.0 | 67.34 Neigh | 0.0087175 | 0.0087175 | 0.0087175 | 0.0 | 21.79 Comm | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.11 Other | | 0.002863 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33722 -233.85827 -233.85827 19.242459 -11.999614 9.2787457 60.448245 -233.85827 0 33754 -233.85846 -233.85846 9.2938174 20.064276 6.2182216 1.5989544 -233.85846 0 Loop time of 0.05673 on 1 procs for 32 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.858270807 -233.85845892 -233.85845892 Force two-norm initial, final = 0.138835 0.0473009 Force max component initial, final = 0.133067 0.0441757 Final line search alpha, max atom move = 2.90787e-06 1.28457e-07 Iterations, force evaluations = 32 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040709 | 0.040709 | 0.040709 | 0.0 | 71.76 Neigh | 0.0098581 | 0.0098581 | 0.0098581 | 0.0 | 17.38 Comm | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.09 Other | | 0.004142 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14998 ave 14998 max 14998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14998 Ave neighs/atom = 129.293 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 : 33754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33754 -233.86002 -233.86002 7.710316 23.862889 4.8442212 -5.5761617 -233.86002 0 33755 -233.86002 -233.86002 7.710316 23.862889 4.8442212 -5.5761617 -233.86002 0 Loop time of 0.014648 on 1 procs for 1 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.860015987 -233.860015987 -233.860015987 Force two-norm initial, final = 0.0555779 0.0555779 Force max component initial, final = 0.0525324 0.0525324 Final line search alpha, max atom move = 2.90465e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013028 | 0.013028 | 0.013028 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.00124 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 33755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33755 -233.86858 -233.86858 -1.1372963 38.855969 2.9444775 -45.212335 -233.86858 0 33773 -233.86866 -233.86866 -0.38165319 -0.4133701 -3.4155678 2.6839783 -233.86866 0 Loop time of 0.0338049 on 1 procs for 18 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.868578685 -233.868661239 -233.868661239 Force two-norm initial, final = 0.132443 0.0123314 Force max component initial, final = 0.0995316 0.00751908 Final line search alpha, max atom move = 6.10352e-05 4.58928e-07 Iterations, force evaluations = 18 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026118 | 0.026118 | 0.026118 | 0.0 | 77.26 Neigh | 0.0041292 | 0.0041292 | 0.0041292 | 0.0 | 12.21 Comm | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002464 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 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 : 33773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33773 -233.88346 -233.88346 -15.902128 23.847545 -5.1473402 -66.406587 -233.88346 0 33800 -233.88368 -233.88368 4.9744779 7.0192976 3.8062846 4.0978514 -233.88368 0 33802 -233.88368 -233.88368 1.8741533 2.0263732 1.2012762 2.3948106 -233.88368 0 Loop time of 0.0553448 on 1 procs for 29 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.883460713 -233.883679842 -233.883679842 Force two-norm initial, final = 0.159455 0.0119565 Force max component initial, final = 0.146187 0.00527227 Final line search alpha, max atom move = 6.10352e-05 3.21794e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037323 | 0.037323 | 0.037323 | 0.0 | 67.44 Neigh | 0.012134 | 0.012134 | 0.012134 | 0.0 | 21.92 Comm | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 3.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.003807 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 29 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 : 33802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33802 -233.90378 -233.90378 -19.953535 31.964808 0.54546934 -92.370884 -233.90378 0 33823 -233.90404 -233.90404 13.629107 24.041954 13.655242 3.1901252 -233.90404 0 Loop time of 0.0474198 on 1 procs for 21 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.90377971 -233.904043481 -233.904043481 Force two-norm initial, final = 0.21768 0.0618857 Force max component initial, final = 0.20333 0.0529113 Final line search alpha, max atom move = 2.88385e-06 1.52588e-07 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030777 | 0.030777 | 0.030777 | 0.0 | 64.90 Neigh | 0.011826 | 0.011826 | 0.011826 | 0.0 | 24.94 Comm | 0.0017395 | 0.0017395 | 0.0017395 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.003045 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33823 -233.92792 -233.92792 -15.868284 52.741447 14.008188 -114.35449 -233.92792 0 33845 -233.92872 -233.92872 32.60652 13.673807 49.27008 34.875674 -233.92872 0 Loop time of 0.0397792 on 1 procs for 22 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 = -233.927920819 -233.928716862 -233.928716862 Force two-norm initial, final = 0.284421 0.136503 Force max component initial, final = 0.251696 0.108437 Final line search alpha, max atom move = 3.51788e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02916 | 0.02916 | 0.02916 | 0.0 | 73.30 Neigh | 0.0066922 | 0.0066922 | 0.0066922 | 0.0 | 16.82 Comm | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002616 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 33845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33845 -233.95584 -233.95584 -8.004672 36.339003 49.307969 -109.66099 -233.95584 0 33856 -233.95658 -233.95658 4.4773859 5.2382406 5.2290318 2.9648854 -233.95658 0 Loop time of 0.03686 on 1 procs for 11 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.955844786 -233.956579473 -233.956579473 Force two-norm initial, final = 0.283589 0.0305772 Force max component initial, final = 0.241326 0.0115255 Final line search alpha, max atom move = 1.32392e-05 1.52588e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025344 | 0.025344 | 0.025344 | 0.0 | 68.76 Neigh | 0.0076079 | 0.0076079 | 0.0076079 | 0.0 | 20.64 Comm | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002623 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33856 -233.98592 -233.98592 -48.239657 20.777576 2.8061829 -168.30273 -233.98592 0 33893 -233.98836 -233.98836 2.8775694 -1.100297 1.1077924 8.6252129 -233.98836 0 Loop time of 0.071594 on 1 procs for 37 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 = -233.985920007 -233.9883566 -233.9883566 Force two-norm initial, final = 0.381417 0.0257254 Force max component initial, final = 0.370347 0.0189833 Final line search alpha, max atom move = 1.25123e-05 2.37525e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045539 | 0.045539 | 0.045539 | 0.0 | 63.61 Neigh | 0.018863 | 0.018863 | 0.018863 | 0.0 | 26.35 Comm | 0.0026083 | 0.0026083 | 0.0026083 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004528 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 33893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33893 -234.0208 -234.0208 -63.954158 10.676698 -6.2397941 -196.29938 -234.0208 0 33900 -234.02207 -234.02207 -18.975029 -46.272873 -55.995007 45.342794 -234.02207 0 33946 -234.0237 -234.0237 11.718671 7.2416256 15.494807 12.419581 -234.0237 0 Loop time of 0.0875299 on 1 procs for 53 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.02079889 -234.023703488 -234.023703488 Force two-norm initial, final = 0.441318 0.0482821 Force max component initial, final = 0.431861 0.03408 Final line search alpha, max atom move = 4.47734e-06 1.52588e-07 Iterations, force evaluations = 53 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056714 | 0.056714 | 0.056714 | 0.0 | 64.79 Neigh | 0.022044 | 0.022044 | 0.022044 | 0.0 | 25.18 Comm | 0.0032058 | 0.0032058 | 0.0032058 | 0.0 | 3.66 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.08 Other | | 0.00547 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 55 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 : 33946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33946 -234.05883 -234.05883 -67.437599 14.194694 3.8382383 -220.34573 -234.05883 0 33983 -234.06229 -234.06229 4.4212518 6.6229889 -7.3523187 13.993085 -234.06229 0 Loop time of 0.0642681 on 1 procs for 37 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.05883318 -234.062292363 -234.062292363 Force two-norm initial, final = 0.4973 0.0441054 Force max component initial, final = 0.48463 0.0307862 Final line search alpha, max atom move = 5.51227e-06 1.69702e-07 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044728 | 0.044728 | 0.044728 | 0.0 | 69.60 Neigh | 0.012877 | 0.012877 | 0.012877 | 0.0 | 20.04 Comm | 0.002213 | 0.002213 | 0.002213 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.10 Other | | 0.004388 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 31 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 : 33983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33983 -234.09928 -234.09928 -84.492911 3.1647215 -20.486289 -236.15717 -234.09928 0 34000 -234.10275 -234.10275 27.387938 18.261575 117.37509 -53.472853 -234.10275 0 34047 -234.10472 -234.10472 5.8256254 5.9261941 6.8617951 4.6888869 -234.10472 0 Loop time of 0.0985508 on 1 procs for 64 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.099281905 -234.104723685 -234.104723685 Force two-norm initial, final = 0.536558 0.0337524 Force max component initial, final = 0.519262 0.0150834 Final line search alpha, max atom move = 1.01163e-05 1.52588e-07 Iterations, force evaluations = 64 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067528 | 0.067528 | 0.067528 | 0.0 | 68.52 Neigh | 0.020896 | 0.020896 | 0.020896 | 0.0 | 21.20 Comm | 0.0034049 | 0.0034049 | 0.0034049 | 0.0 | 3.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.08 Other | | 0.006609 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 54 Dangerous builds = 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 : 34047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34047 -234.14404 -234.14404 -91.686103 -12.982991 -4.0586804 -258.01664 -234.14404 0 34067 -234.14881 -234.14881 -11.369691 -3.0659631 -15.837853 -15.205256 -234.14881 0 Loop time of 0.0476589 on 1 procs for 20 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.144040995 -234.148812707 -234.148812707 Force two-norm initial, final = 0.581344 0.0573611 Force max component initial, final = 0.567131 0.0347989 Final line search alpha, max atom move = 2.56317e-06 8.91955e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033719 | 0.033719 | 0.033719 | 0.0 | 70.75 Neigh | 0.0088377 | 0.0088377 | 0.0088377 | 0.0 | 18.54 Comm | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.11 Other | | 0.003447 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 18 Dangerous builds = 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 : 34067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34067 -234.18781 -234.18781 -110.93803 -40.996454 -20.131187 -271.68644 -234.18781 0 34100 -234.19292 -234.19292 -10.760486 -11.207928 -0.42461077 -20.64892 -234.19292 0 34147 -234.19713 -234.19713 22.542292 26.517 30.049985 11.059892 -234.19713 0 Loop time of 0.11974 on 1 procs for 80 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 = -234.187808179 -234.197130561 -234.197130561 Force two-norm initial, final = 0.61687 0.0966269 Force max component initial, final = 0.597001 0.0660035 Final line search alpha, max atom move = 1.10051e-06 7.26377e-08 Iterations, force evaluations = 80 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073553 | 0.073553 | 0.073553 | 0.0 | 61.43 Neigh | 0.034468 | 0.034468 | 0.034468 | 0.0 | 28.79 Comm | 0.0044951 | 0.0044951 | 0.0044951 | 0.0 | 3.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.08 Other | | 0.007099 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 34147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34147 -234.23518 -234.23518 -76.251668 -33.451715 37.416013 -232.7193 -234.23518 0 34177 -234.23878 -234.23878 3.8122132 5.0306785 -0.56293721 6.9688984 -234.23878 0 Loop time of 0.058773 on 1 procs for 30 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235184993 -234.238776466 -234.238776466 Force two-norm initial, final = 0.536847 0.0254646 Force max component initial, final = 0.511156 0.0153126 Final line search alpha, max atom move = 9.96487e-06 1.52588e-07 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035333 | 0.035333 | 0.035333 | 0.0 | 60.12 Neigh | 0.01767 | 0.01767 | 0.01767 | 0.0 | 30.07 Comm | 0.0022807 | 0.0022807 | 0.0022807 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.003447 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 Neighbor list builds = 44 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 : 34177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34177 -234.27042 -234.27042 -84.273839 -76.251285 20.093357 -196.66359 -234.27042 0 34200 -234.27276 -234.27276 -41.95841 41.971779 -127.13895 -40.708065 -234.27276 0 34219 -234.27338 -234.27338 10.661097 12.890718 9.2793522 9.8132218 -234.27338 0 Loop time of 0.0816772 on 1 procs for 42 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.2704238 -234.27337881 -234.27337881 Force two-norm initial, final = 0.474929 0.046552 Force max component initial, final = 0.431858 0.028301 Final line search alpha, max atom move = 4.43246e-06 1.25443e-07 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052328 | 0.052328 | 0.052328 | 0.0 | 64.07 Neigh | 0.020643 | 0.020643 | 0.020643 | 0.0 | 25.27 Comm | 0.0030074 | 0.0030074 | 0.0030074 | 0.0 | 3.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.005616 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 34219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34219 -234.29567 -234.29567 -56.92758 -81.329906 46.404957 -135.85779 -234.29567 0 34263 -234.2988 -234.2988 5.1618852 5.5401304 5.5145339 4.4309914 -234.2988 0 Loop time of 0.0794199 on 1 procs for 44 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295674678 -234.298799341 -234.298799341 Force two-norm initial, final = 0.372008 0.02358 Force max component initial, final = 0.298259 0.0121624 Final line search alpha, max atom move = 1.25458e-05 1.52588e-07 Iterations, force evaluations = 44 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053246 | 0.053246 | 0.053246 | 0.0 | 67.04 Neigh | 0.017915 | 0.017915 | 0.017915 | 0.0 | 22.56 Comm | 0.0028336 | 0.0028336 | 0.0028336 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.09 Other | | 0.005351 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 40 Dangerous builds = 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 : 34263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34263 -234.31074 -234.31074 -33.507758 -89.878403 63.524159 -74.169031 -234.31074 0 34268 -234.31084 -234.31084 13.912355 22.896753 27.152981 -8.3126703 -234.31084 0 Loop time of 0.023818 on 1 procs for 5 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.310743411 -234.310835144 -234.310835144 Force two-norm initial, final = 0.294434 0.090122 Force max component initial, final = 0.197284 0.0595753 Final line search alpha, max atom move = 8.96123e-07 5.33868e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018965 | 0.018965 | 0.018965 | 0.0 | 79.63 Neigh | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 8.87 Comm | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.002018 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34268 -234.3118 -234.3118 10.348418 -53.949973 100.1772 -15.181973 -234.3118 0 34280 -234.31218 -234.31218 3.6041848 2.1783398 1.1362008 7.4980139 -234.31218 0 Loop time of 0.029598 on 1 procs for 12 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.311799827 -234.312176617 -234.312176617 Force two-norm initial, final = 0.255838 0.0244879 Force max component initial, final = 0.219867 0.0164583 Final line search alpha, max atom move = 1.31364e-05 2.16202e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022628 | 0.022628 | 0.022628 | 0.0 | 76.45 Neigh | 0.0036795 | 0.0036795 | 0.0036795 | 0.0 | 12.43 Comm | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.11 Other | | 0.002309 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 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 : 34280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34280 -234.30488 -234.30488 32.765371 -51.927901 88.158778 62.065236 -234.30488 0 34284 -234.30493 -234.30493 3.2770829 6.5334053 6.2172382 -2.919395 -234.30493 0 Loop time of 0.021287 on 1 procs for 4 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.304876263 -234.304931622 -234.304931622 Force two-norm initial, final = 0.26367 0.030779 Force max component initial, final = 0.193491 0.0143456 Final line search alpha, max atom move = 9.79461e-06 1.40509e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016956 | 0.016956 | 0.016956 | 0.0 | 79.66 Neigh | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 9.21 Comm | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001717 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34284 -234.29251 -234.29251 56.350808 -26.553782 98.40025 97.205957 -234.29251 0 34300 -234.29326 -234.29326 28.087921 51.939596 20.464132 11.860036 -234.29326 0 34317 -234.29341 -234.29341 3.1800814 5.6875908 8.2861361 -4.4334828 -234.29341 0 Loop time of 0.0537982 on 1 procs for 33 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.292510691 -234.293409826 -234.293409826 Force two-norm initial, final = 0.316031 0.0257267 Force max component initial, final = 0.215984 0.0181863 Final line search alpha, max atom move = 1.39452e-05 2.53612e-07 Iterations, force evaluations = 33 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035293 | 0.035293 | 0.035293 | 0.0 | 65.60 Neigh | 0.012961 | 0.012961 | 0.012961 | 0.0 | 24.09 Comm | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 3.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003543 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 34317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34317 -234.2798 -234.2798 68.283049 -10.798162 94.384994 121.26231 -234.2798 0 34329 -234.2804 -234.2804 7.7073211 4.0322576 6.2053516 12.884354 -234.2804 0 Loop time of 0.0316279 on 1 procs for 12 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27980256 -234.280395501 -234.280395501 Force two-norm initial, final = 0.34346 0.0405519 Force max component initial, final = 0.266197 0.0282822 Final line search alpha, max atom move = 5.92215e-06 1.67492e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023049 | 0.023049 | 0.023049 | 0.0 | 72.87 Neigh | 0.004981 | 0.004981 | 0.004981 | 0.0 | 15.75 Comm | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.13 Other | | 0.002504 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 34329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34329 -234.26778 -234.26778 76.786114 0.70918716 80.736661 148.91249 -234.26778 0 34360 -234.26893 -234.26893 26.012934 20.730293 27.653002 29.655507 -234.26893 0 Loop time of 0.0560181 on 1 procs for 31 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 = -234.267780332 -234.268929016 -234.268929016 Force two-norm initial, final = 0.3762 0.100369 Force max component initial, final = 0.326941 0.0651001 Final line search alpha, max atom move = 6.98526e-07 4.54741e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040038 | 0.040038 | 0.040038 | 0.0 | 71.47 Neigh | 0.009865 | 0.009865 | 0.009865 | 0.0 | 17.61 Comm | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.004169 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 34360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34360 -234.25888 -234.25888 93.564298 31.096138 86.818325 162.77843 -234.25888 0 34387 -234.25987 -234.25987 19.250384 8.3164884 31.684303 17.750361 -234.25987 0 Loop time of 0.050571 on 1 procs for 27 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258883167 -234.259872152 -234.259872152 Force two-norm initial, final = 0.415118 0.0826547 Force max component initial, final = 0.357427 0.0695889 Final line search alpha, max atom move = 8.77263e-07 6.10478e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037301 | 0.037301 | 0.037301 | 0.0 | 73.76 Neigh | 0.0076778 | 0.0076778 | 0.0076778 | 0.0 | 15.18 Comm | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003894 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 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 : 34387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34387 -234.25318 -234.25318 78.406982 28.248643 73.571247 133.40106 -234.25318 0 34400 -234.25364 -234.25364 -67.420688 -47.074395 -102.47824 -52.70943 -234.25364 0 34414 -234.25388 -234.25388 5.5796976 14.06949 -7.8335406 10.503143 -234.25388 0 Loop time of 0.0576911 on 1 procs for 27 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253177468 -234.253876755 -234.253876755 Force two-norm initial, final = 0.344108 0.0442047 Force max component initial, final = 0.292973 0.0309078 Final line search alpha, max atom move = 4.93687e-06 1.52588e-07 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040096 | 0.040096 | 0.040096 | 0.0 | 69.50 Neigh | 0.011264 | 0.011264 | 0.011264 | 0.0 | 19.52 Comm | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 3.52 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.004227 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 34414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34414 -234.25047 -234.25047 47.815189 33.351209 16.543511 93.550848 -234.25047 0 34442 -234.25074 -234.25074 0.17777362 0.14036655 0.11673744 0.27621686 -234.25074 0 Loop time of 0.0513649 on 1 procs for 28 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250467311 -234.250744578 -234.250744578 Force two-norm initial, final = 0.223918 0.00888271 Force max component initial, final = 0.205491 0.00199978 Final line search alpha, max atom move = 0.00012207 2.44114e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032931 | 0.032931 | 0.032931 | 0.0 | 64.11 Neigh | 0.013192 | 0.013192 | 0.013192 | 0.0 | 25.68 Comm | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.003279 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34442 -234.25001 -234.25001 17.820724 7.6578712 7.0507643 38.753537 -234.25001 0 34443 -234.25001 -234.25001 17.820724 7.6578712 7.0507643 38.753537 -234.25001 0 Loop time of 0.0190091 on 1 procs for 1 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250012996 -234.250012996 -234.250012996 Force two-norm initial, final = 0.0890776 0.0890776 Force max component initial, final = 0.0851347 0.0851347 Final line search alpha, max atom move = 8.96156e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015828 | 0.015828 | 0.015828 | 0.0 | 83.27 Neigh | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 5.05 Comm | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001653 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 34443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34443 -234.25161 -234.25161 9.1022638 0.18021631 -3.0468385 30.173414 -234.25161 0 34444 -234.25161 -234.25161 9.1022638 0.18021631 -3.0468385 30.173414 -234.25161 0 Loop time of 0.013597 on 1 procs for 1 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251609146 -234.251609146 -234.251609146 Force two-norm initial, final = 0.0682948 0.0682948 Force max component initial, final = 0.0662856 0.0662856 Final line search alpha, max atom move = 2.30198e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011561 | 0.011561 | 0.011561 | 0.0 | 85.03 Neigh | 0.000633 | 0.000633 | 0.000633 | 0.0 | 4.66 Comm | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.001014 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 34444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34444 -234.25535 -234.25535 -20.962622 -15.201534 -29.770386 -17.915945 -234.25535 0 34484 -234.25565 -234.25565 16.514844 18.135856 18.638024 12.77065 -234.25565 0 Loop time of 0.070945 on 1 procs for 40 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255345862 -234.255647875 -234.255647875 Force two-norm initial, final = 0.0928979 0.063786 Force max component initial, final = 0.0654003 0.0409427 Final line search alpha, max atom move = 2.29491e-06 9.39597e-08 Iterations, force evaluations = 40 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052467 | 0.052467 | 0.052467 | 0.0 | 73.95 Neigh | 0.010303 | 0.010303 | 0.010303 | 0.0 | 14.52 Comm | 0.0023265 | 0.0023265 | 0.0023265 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.11 Other | | 0.005773 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 34484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34484 -234.26167 -234.26167 -26.552613 5.8692164 -24.093299 -61.433755 -234.26167 0 34500 -234.26199 -234.26199 0.72342668 -7.13927 2.4662027 6.8433473 -234.26199 0 34501 -234.26199 -234.26199 0.72342668 -7.13927 2.4662027 6.8433473 -234.26199 0 Loop time of 0.0325041 on 1 procs for 17 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261671596 -234.261991939 -234.261991939 Force two-norm initial, final = 0.152002 0.0247643 Force max component initial, final = 0.134947 0.0156797 Final line search alpha, max atom move = 9.88837e-06 1.55047e-07 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022411 | 0.022411 | 0.022411 | 0.0 | 68.95 Neigh | 0.0068214 | 0.0068214 | 0.0068214 | 0.0 | 20.99 Comm | 0.001152 | 0.001152 | 0.001152 | 0.0 | 3.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002079 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 34501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34501 -234.27011 -234.27011 -48.323704 -9.5954233 -54.757511 -80.618179 -234.27011 0 34520 -234.27071 -234.27071 4.4044254 18.181813 -6.0211122 1.0525756 -234.27071 0 Loop time of 0.0338051 on 1 procs for 19 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270108958 -234.270710591 -234.270710591 Force two-norm initial, final = 0.221325 0.0442088 Force max component initial, final = 0.177075 0.0399309 Final line search alpha, max atom move = 4.65661e-06 1.85943e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023419 | 0.023419 | 0.023419 | 0.0 | 69.28 Neigh | 0.0069947 | 0.0069947 | 0.0069947 | 0.0 | 20.69 Comm | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002198 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 34520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34520 -234.28068 -234.28068 -46.810614 26.376251 -76.107198 -90.700895 -234.28068 0 34551 -234.28128 -234.28128 0.80448988 -4.4247727 -2.5784295 9.4166718 -234.28128 0 Loop time of 0.0560031 on 1 procs for 31 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 = -234.280677202 -234.281279889 -234.281279889 Force two-norm initial, final = 0.269866 0.024173 Force max component initial, final = 0.199196 0.0206825 Final line search alpha, max atom move = 1.8491e-05 3.82441e-07 Iterations, force evaluations = 31 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03704 | 0.03704 | 0.03704 | 0.0 | 66.14 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 23.41 Comm | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.003789 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 34 Dangerous builds = 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 : 34551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34551 -234.29169 -234.29169 -47.244781 14.581944 -81.186986 -75.129302 -234.29169 0 34561 -234.29206 -234.29206 1.2151375 8.5866786 8.4420859 -13.383352 -234.29206 0 Loop time of 0.025032 on 1 procs for 10 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.291688192 -234.292055004 -234.292055004 Force two-norm initial, final = 0.24894 0.0415406 Force max component initial, final = 0.17828 0.0293877 Final line search alpha, max atom move = 4.92257e-06 1.44663e-07 Iterations, force evaluations = 10 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017144 | 0.017144 | 0.017144 | 0.0 | 68.49 Neigh | 0.0054274 | 0.0054274 | 0.0054274 | 0.0 | 21.68 Comm | 0.000875 | 0.000875 | 0.000875 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001564 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 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 : 34561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34561 -234.3004 -234.3004 -34.536331 42.74832 -71.116952 -75.240359 -234.3004 0 34577 -234.30078 -234.30078 5.8700095 23.327062 -25.385904 19.668871 -234.30078 0 Loop time of 0.033905 on 1 procs for 16 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.300402594 -234.300783583 -234.300783583 Force two-norm initial, final = 0.248948 0.0883127 Force max component initial, final = 0.165203 0.0557379 Final line search alpha, max atom move = 1.25143e-06 6.97519e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025038 | 0.025038 | 0.025038 | 0.0 | 73.85 Neigh | 0.0053835 | 0.0053835 | 0.0053835 | 0.0 | 15.88 Comm | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002344 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 34577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34577 -234.30401 -234.30401 -6.4962155 81.664393 -99.066477 -2.0865622 -234.30401 0 34579 -234.30409 -234.30409 28.299188 38.076661 19.348136 27.472767 -234.30409 0 Loop time of 0.019233 on 1 procs for 2 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.304006086 -234.30408773 -234.30408773 Force two-norm initial, final = 0.282634 0.113299 Force max component initial, final = 0.217496 0.0835613 Final line search alpha, max atom move = 7.69196e-07 6.42751e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016068 | 0.016068 | 0.016068 | 0.0 | 83.54 Neigh | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 5.21 Comm | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001604 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 2 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 : 34579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34579 -234.29879 -234.29879 46.134546 118.99881 -41.178188 60.583016 -234.29879 0 34583 -234.29883 -234.29883 0.80998885 4.0721894 0.69856664 -2.3407895 -234.29883 0 Loop time of 0.0222399 on 1 procs for 4 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298793936 -234.29883137 -234.29883137 Force two-norm initial, final = 0.307096 0.0175719 Force max component initial, final = 0.261236 0.00893731 Final line search alpha, max atom move = 3.05176e-05 2.72745e-07 Iterations, force evaluations = 4 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017826 | 0.017826 | 0.017826 | 0.0 | 80.15 Neigh | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 8.56 Comm | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001823 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34583 -234.28229 -234.28229 48.118687 96.633986 -45.698799 93.420874 -234.28229 0 34600 -234.2828 -234.2828 -4.0725884 -4.2309325 -2.9428835 -5.0439491 -234.2828 0 34605 -234.2828 -234.2828 -0.97387115 -1.5587736 -0.34536536 -1.0174745 -234.2828 0 Loop time of 0.0397501 on 1 procs for 22 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 = -234.282288189 -234.282803068 -234.282803068 Force two-norm initial, final = 0.316517 0.00662648 Force max component initial, final = 0.21216 0.0034218 Final line search alpha, max atom move = 0.000244141 8.35399e-07 Iterations, force evaluations = 22 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029621 | 0.029621 | 0.029621 | 0.0 | 74.52 Neigh | 0.00577 | 0.00577 | 0.00577 | 0.0 | 14.52 Comm | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 3.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.11 Other | | 0.002998 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34605 -234.25435 -234.25435 70.286235 85.21212 -31.750057 157.39664 -234.25435 0 34627 -234.25573 -234.25573 12.101265 10.249434 14.90763 11.146731 -234.25573 0 Loop time of 0.0505052 on 1 procs for 22 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254345315 -234.255729475 -234.255729475 Force two-norm initial, final = 0.408053 0.0473846 Force max component initial, final = 0.345605 0.0327477 Final line search alpha, max atom move = 4.04672e-06 1.32521e-07 Iterations, force evaluations = 22 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031385 | 0.031385 | 0.031385 | 0.0 | 62.14 Neigh | 0.013707 | 0.013707 | 0.013707 | 0.0 | 27.14 Comm | 0.001905 | 0.001905 | 0.001905 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003464 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 30 Dangerous builds = 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 : 34627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34627 -234.21692 -234.21692 99.996708 78.598839 -2.6875452 224.07883 -234.21692 0 34687 -234.2196 -234.2196 4.5931089 -5.3867189 -0.18357649 19.349622 -234.2196 0 Loop time of 0.087465 on 1 procs for 60 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 = -234.216918815 -234.21960137 -234.21960137 Force two-norm initial, final = 0.532953 0.0449535 Force max component initial, final = 0.492095 0.0424873 Final line search alpha, max atom move = 3.9158e-06 1.66372e-07 Iterations, force evaluations = 60 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056906 | 0.056906 | 0.056906 | 0.0 | 65.06 Neigh | 0.021503 | 0.021503 | 0.021503 | 0.0 | 24.58 Comm | 0.0032637 | 0.0032637 | 0.0032637 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.09 Other | | 0.005715 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34687 -234.17379 -234.17379 102.61187 39.897703 -5.2537615 273.19167 -234.17379 0 34700 -234.17662 -234.17662 -76.334236 -141.37005 4.5665137 -92.199168 -234.17662 0 34739 -234.17734 -234.17734 4.7655968 5.1255742 5.2720068 3.8992094 -234.17734 0 Loop time of 0.09231 on 1 procs for 52 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.173786661 -234.17734067 -234.17734067 Force two-norm initial, final = 0.619853 0.0216179 Force max component initial, final = 0.600097 0.0115852 Final line search alpha, max atom move = 1.53621e-05 1.77973e-07 Iterations, force evaluations = 52 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060452 | 0.060452 | 0.060452 | 0.0 | 65.49 Neigh | 0.021886 | 0.021886 | 0.021886 | 0.0 | 23.71 Comm | 0.0034039 | 0.0034039 | 0.0034039 | 0.0 | 3.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.09 Other | | 0.006463 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 52 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 : 34739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34739 -234.12773 -234.12773 107.19914 28.168236 9.6535854 283.7756 -234.12773 0 34800 -234.1326 -234.1326 16.567662 16.423953 16.549656 16.729378 -234.1326 0 Loop time of 0.123463 on 1 procs for 61 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 = -234.127730319 -234.132601113 -234.132601113 Force two-norm initial, final = 0.643893 0.0692357 Force max component initial, final = 0.623511 0.0367483 Final line search alpha, max atom move = 2.08934e-06 7.67797e-08 Iterations, force evaluations = 61 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065736 | 0.065736 | 0.065736 | 0.0 | 53.24 Neigh | 0.045276 | 0.045276 | 0.045276 | 0.0 | 36.67 Comm | 0.0052261 | 0.0052261 | 0.0052261 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.07 Other | | 0.007137 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 108 Dangerous builds = 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 : 34800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34800 -234.08477 -234.08477 115.22475 21.252017 27.340263 297.08198 -234.08477 0 34825 -234.0879 -234.0879 10.5113 16.396561 6.034058 9.1032802 -234.0879 0 Loop time of 0.0454099 on 1 procs for 25 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.084772324 -234.087903937 -234.087903937 Force two-norm initial, final = 0.668045 0.0561795 Force max component initial, final = 0.652932 0.036058 Final line search alpha, max atom move = 2.11587e-06 7.62939e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030256 | 0.030256 | 0.030256 | 0.0 | 66.63 Neigh | 0.010544 | 0.010544 | 0.010544 | 0.0 | 23.22 Comm | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002868 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 34 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 : 34825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34825 -234.04196 -234.04196 103.11468 7.808612 18.82149 282.71393 -234.04196 0 34860 -234.04581 -234.04581 11.332178 15.60246 10.673732 7.7203433 -234.04581 0 Loop time of 0.0688739 on 1 procs for 35 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.041956351 -234.045811103 -234.045811103 Force two-norm initial, final = 0.634353 0.0510695 Force max component initial, final = 0.621548 0.0343203 Final line search alpha, max atom move = 3.21806e-06 1.10445e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043658 | 0.043658 | 0.043658 | 0.0 | 63.39 Neigh | 0.018002 | 0.018002 | 0.018002 | 0.0 | 26.14 Comm | 0.0025918 | 0.0025918 | 0.0025918 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.07 Other | | 0.004575 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 43 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 : 34860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34860 -234.0028 -234.0028 94.64487 -0.72687446 21.485515 263.17597 -234.0028 0 34900 -234.00787 -234.00787 -53.556058 -18.689099 -60.064527 -81.914547 -234.00787 0 34970 -234.00965 -234.00965 6.5045433 8.3177776 5.3007515 5.8951007 -234.00965 0 Loop time of 0.163655 on 1 procs for 110 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 = -234.002799902 -234.009654319 -234.009654319 Force two-norm initial, final = 0.596291 0.0272103 Force max component initial, final = 0.578751 0.0183009 Final line search alpha, max atom move = 1.2599e-05 2.30573e-07 Iterations, force evaluations = 110 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10539 | 0.10539 | 0.10539 | 0.0 | 64.40 Neigh | 0.040998 | 0.040998 | 0.040998 | 0.0 | 25.05 Comm | 0.0061998 | 0.0061998 | 0.0061998 | 0.0 | 3.79 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.08 Other | | 0.01093 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 34970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34970 -234.0097 -234.0097 6.4250077 8.2757219 5.3348412 5.6644599 -234.0097 0 34972 -234.0097 -234.0097 2.3960838 4.0206355 1.392516 1.7750999 -234.0097 0 Loop time of 0.01302 on 1 procs for 2 steps with 116 atoms 122.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.009700647 -234.009700761 -234.009700761 Force two-norm initial, final = 0.0269363 0.0142826 Force max component initial, final = 0.0182044 0.00884438 Final line search alpha, max atom move = 6.10352e-05 5.39818e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011111 | 0.011111 | 0.011111 | 0.0 | 85.34 Neigh | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 4.90 Comm | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.10 Other | | 0.0009179 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 34972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34972 -233.97284 -233.97284 69.51001 -13.95739 6.4019109 216.08551 -233.97284 0 35000 -233.97491 -233.97491 7.7007028 18.047275 -1.6140336 6.6688668 -233.97491 0 35045 -233.97545 -233.97545 -0.82713006 -9.8557365 7.8117234 -0.43737702 -233.97545 0 Loop time of 0.117501 on 1 procs for 73 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.972837361 -233.975449583 -233.975449583 Force two-norm initial, final = 0.487313 0.0305019 Force max component initial, final = 0.475335 0.0216882 Final line search alpha, max atom move = 7.03553e-06 1.52588e-07 Iterations, force evaluations = 73 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077345 | 0.077345 | 0.077345 | 0.0 | 65.83 Neigh | 0.028075 | 0.028075 | 0.028075 | 0.0 | 23.89 Comm | 0.0042222 | 0.0042222 | 0.0042222 | 0.0 | 3.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.09 Other | | 0.007734 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 35045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35045 -233.94317 -233.94317 50.779906 -31.207435 7.8294948 175.71766 -233.94317 0 35074 -233.94453 -233.94453 1.0855701 3.1186454 -3.5992411 3.7373061 -233.94453 0 Loop time of 0.057894 on 1 procs for 29 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943167107 -233.944534915 -233.944534915 Force two-norm initial, final = 0.401378 0.0157905 Force max component initial, final = 0.386625 0.00822152 Final line search alpha, max atom move = 3.05176e-05 2.50901e-07 Iterations, force evaluations = 29 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038515 | 0.038515 | 0.038515 | 0.0 | 66.53 Neigh | 0.013301 | 0.013301 | 0.013301 | 0.0 | 22.97 Comm | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.004012 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35074 -233.91614 -233.91614 38.643835 -24.722671 -6.1715369 146.82571 -233.91614 0 35100 -233.91715 -233.91715 0.18371435 -6.1939798 2.3669076 4.3782152 -233.91715 0 35109 -233.91723 -233.91723 15.864484 8.8900636 22.120839 16.58255 -233.91723 0 Loop time of 0.0650761 on 1 procs for 35 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.916136295 -233.917228259 -233.917228259 Force two-norm initial, final = 0.334751 0.0649829 Force max component initial, final = 0.323108 0.0486877 Final line search alpha, max atom move = 1.56701e-06 7.62939e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044032 | 0.044032 | 0.044032 | 0.0 | 67.66 Neigh | 0.014181 | 0.014181 | 0.014181 | 0.0 | 21.79 Comm | 0.0023522 | 0.0023522 | 0.0023522 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.08 Other | | 0.00444 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 35109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35109 -233.89334 -233.89334 42.207385 -22.291862 19.477008 129.43701 -233.89334 0 35135 -233.89391 -233.89391 7.5411003 0.31730212 8.0313329 14.274666 -233.89391 0 Loop time of 0.0483561 on 1 procs for 26 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.893343444 -233.893913707 -233.893913707 Force two-norm initial, final = 0.296652 0.0389925 Force max component initial, final = 0.284871 0.031413 Final line search alpha, max atom move = 5.27578e-06 1.65728e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030774 | 0.030774 | 0.030774 | 0.0 | 63.64 Neigh | 0.012682 | 0.012682 | 0.012682 | 0.0 | 26.23 Comm | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.003052 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 32 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 : 35135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35135 -233.87525 -233.87525 26.224953 -27.67065 6.4692948 99.876215 -233.87525 0 35200 -233.87611 -233.87611 26.940699 15.044133 25.755635 40.022331 -233.87611 0 35206 -233.87613 -233.87613 1.8805435 5.5498868 -11.706864 11.798608 -233.87613 0 Loop time of 0.107852 on 1 procs for 71 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.8752455 -233.876131899 -233.876131899 Force two-norm initial, final = 0.230755 0.0393919 Force max component initial, final = 0.219839 0.0259685 Final line search alpha, max atom move = 7.08511e-06 1.8399e-07 Iterations, force evaluations = 71 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071467 | 0.071467 | 0.071467 | 0.0 | 66.26 Neigh | 0.025238 | 0.025238 | 0.025238 | 0.0 | 23.40 Comm | 0.0038531 | 0.0038531 | 0.0038531 | 0.0 | 3.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.09 Other | | 0.007177 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 35206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35206 -233.86386 -233.86386 14.33012 -13.093282 -12.198379 68.282021 -233.86386 0 35216 -233.86395 -233.86395 9.2617112 3.829327 -1.5164285 25.472235 -233.86395 0 Loop time of 0.0296171 on 1 procs for 10 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.863860273 -233.863948742 -233.863948742 Force two-norm initial, final = 0.157199 0.0577843 Force max component initial, final = 0.150311 0.0560688 Final line search alpha, max atom move = 2.72144e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021454 | 0.021454 | 0.021454 | 0.0 | 72.44 Neigh | 0.0051274 | 0.0051274 | 0.0051274 | 0.0 | 17.31 Comm | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002043 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35216 -233.85854 -233.85854 14.84575 -3.7891944 -2.1769678 50.503412 -233.85854 0 35217 -233.85854 -233.85854 14.84575 -3.7891944 -2.1769678 50.503412 -233.85854 0 Loop time of 0.0201831 on 1 procs for 1 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 = -233.858535748 -233.858535748 -233.858535748 Force two-norm initial, final = 0.112111 0.112111 Force max component initial, final = 0.111178 0.111178 Final line search alpha, max atom move = 6.86232e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016771 | 0.016771 | 0.016771 | 0.0 | 83.10 Neigh | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 4.91 Comm | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001759 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 35217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35217 -233.86032 -233.86032 12.953661 0.3162511 -3.6298934 42.174624 -233.86032 0 35218 -233.86032 -233.86032 12.953661 0.3162511 -3.6298934 42.174624 -233.86032 0 Loop time of 0.0190361 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.860320432 -233.860320432 -233.860320432 Force two-norm initial, final = 0.0936724 0.0936724 Force max component initial, final = 0.0928432 0.0928432 Final line search alpha, max atom move = 8.21751e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015931 | 0.015931 | 0.015931 | 0.0 | 83.69 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 5.07 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001596 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 35218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35218 -233.86909 -233.86909 3.8757138 15.633235 -5.5621431 1.5560494 -233.86909 0 35219 -233.86909 -233.86909 3.8757138 15.633235 -5.5621431 1.5560494 -233.86909 0 Loop time of 0.015239 on 1 procs for 1 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.869086778 -233.869086778 -233.869086778 Force two-norm initial, final = 0.040795 0.040795 Force max component initial, final = 0.034415 0.034415 Final line search alpha, max atom move = 4.43376e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013597 | 0.013597 | 0.013597 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.12 Other | | 0.001243 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 35219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35219 -233.88391 -233.88391 -11.793035 39.687967 -7.3865565 -67.680514 -233.88391 0 35234 -233.88428 -233.88428 20.994024 28.795361 7.8968639 26.289848 -233.88428 0 Loop time of 0.0384388 on 1 procs for 15 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.8839071 -233.884278758 -233.884278758 Force two-norm initial, final = 0.179286 0.087978 Force max component initial, final = 0.148992 0.0633768 Final line search alpha, max atom move = 9.86095e-07 6.24956e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028481 | 0.028481 | 0.028481 | 0.0 | 74.10 Neigh | 0.0057135 | 0.0057135 | 0.0057135 | 0.0 | 14.86 Comm | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.11 Other | | 0.002968 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 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 : 35234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35234 -233.90437 -233.90437 -0.95295491 58.454392 7.2583319 -68.571588 -233.90437 0 35250 -233.90475 -233.90475 11.325875 10.894878 1.4260928 21.656655 -233.90475 0 Loop time of 0.0361269 on 1 procs for 16 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.904370594 -233.904748101 -233.904748101 Force two-norm initial, final = 0.202747 0.0552476 Force max component initial, final = 0.150936 0.0476779 Final line search alpha, max atom move = 2.59601e-06 1.23772e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026701 | 0.026701 | 0.026701 | 0.0 | 73.91 Neigh | 0.0056133 | 0.0056133 | 0.0056133 | 0.0 | 15.54 Comm | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002602 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35250 -233.92865 -233.92865 -18.369178 39.296984 1.7315773 -96.136095 -233.92865 0 35277 -233.92953 -233.92953 22.141952 8.1160221 34.678941 23.630892 -233.92953 0 Loop time of 0.0564241 on 1 procs for 27 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.928649473 -233.929531508 -233.929531508 Force two-norm initial, final = 0.236401 0.0947984 Force max component initial, final = 0.211598 0.0763263 Final line search alpha, max atom move = 7.28152e-07 5.55772e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03899 | 0.03899 | 0.03899 | 0.0 | 69.10 Neigh | 0.011581 | 0.011581 | 0.011581 | 0.0 | 20.52 Comm | 0.001909 | 0.001909 | 0.001909 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.003891 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 35277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35277 -233.95671 -233.95671 -18.7658 30.483129 34.760895 -121.54142 -233.95671 0 35294 -233.95769 -233.95769 5.1365965 3.2082009 2.9040694 9.2975193 -233.95769 0 Loop time of 0.0349071 on 1 procs for 17 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956705008 -233.957686354 -233.957686354 Force two-norm initial, final = 0.292605 0.0312453 Force max component initial, final = 0.267476 0.0204657 Final line search alpha, max atom move = 1.15449e-05 2.36275e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023615 | 0.023615 | 0.023615 | 0.0 | 67.65 Neigh | 0.0078831 | 0.0078831 | 0.0078831 | 0.0 | 22.58 Comm | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002156 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35294 -233.98712 -233.98712 -47.978276 18.661409 0.32112334 -162.91736 -233.98712 0 35300 -233.98819 -233.98819 120.31684 85.596834 262.86829 12.48541 -233.98819 0 35316 -233.98886 -233.98886 11.812001 8.1743313 4.7535244 22.508148 -233.98886 0 Loop time of 0.0527048 on 1 procs for 22 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.987121768 -233.988859151 -233.988859151 Force two-norm initial, final = 0.371911 0.062125 Force max component initial, final = 0.358494 0.0495378 Final line search alpha, max atom move = 3.08023e-06 1.52588e-07 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033499 | 0.033499 | 0.033499 | 0.0 | 63.56 Neigh | 0.014009 | 0.014009 | 0.014009 | 0.0 | 26.58 Comm | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003258 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35316 -234.02093 -234.02093 -54.503261 19.62225 -2.5184514 -180.61358 -234.02093 0 35389 -234.0251 -234.0251 0.904337 9.5868346 -8.2867695 1.4129458 -234.0251 0 Loop time of 0.122248 on 1 procs for 73 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.020933462 -234.025098073 -234.025098073 Force two-norm initial, final = 0.408707 0.0302844 Force max component initial, final = 0.397345 0.0210817 Final line search alpha, max atom move = 1.1775e-05 2.48237e-07 Iterations, force evaluations = 73 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075262 | 0.075262 | 0.075262 | 0.0 | 61.56 Neigh | 0.034961 | 0.034961 | 0.034961 | 0.0 | 28.60 Comm | 0.00453 | 0.00453 | 0.00453 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.08 Other | | 0.007403 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 84 Dangerous builds = 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 : 35389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35389 -234.06074 -234.06074 -79.396573 16.473241 -20.192559 -234.4704 -234.06074 0 35400 -234.06285 -234.06285 51.261322 51.739383 87.238054 14.806528 -234.06285 0 35415 -234.06356 -234.06356 3.8397068 12.381596 -5.8079201 4.9454443 -234.06356 0 Loop time of 0.062326 on 1 procs for 26 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060736125 -234.063559785 -234.063559785 Force two-norm initial, final = 0.52939 0.043883 Force max component initial, final = 0.515699 0.0272168 Final line search alpha, max atom move = 5.60639e-06 1.52588e-07 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04124 | 0.04124 | 0.04124 | 0.0 | 66.17 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 22.99 Comm | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 3.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.13 Other | | 0.004489 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 35415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35415 -234.10164 -234.10164 -86.976906 8.728626 -19.09019 -250.56915 -234.10164 0 35489 -234.10693 -234.10693 1.9335045 5.4602114 3.5779324 -3.2376301 -234.10693 0 Loop time of 0.119998 on 1 procs for 74 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 = -234.101638887 -234.106929521 -234.106929521 Force two-norm initial, final = 0.564281 0.024836 Force max component initial, final = 0.550937 0.0119976 Final line search alpha, max atom move = 1.27182e-05 1.52588e-07 Iterations, force evaluations = 74 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077036 | 0.077036 | 0.077036 | 0.0 | 64.20 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 25.87 Comm | 0.0043354 | 0.0043354 | 0.0043354 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.09 Other | | 0.007476 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 75 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 : 35489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35489 -234.14755 -234.14755 -97.437057 -13.818778 -7.0068065 -271.48559 -234.14755 0 35500 -234.15036 -234.15036 -13.395385 -87.838694 34.752275 12.900265 -234.15036 0 35565 -234.15268 -234.15268 2.3867473 -2.4262202 2.4034078 7.1830543 -234.15268 0 Loop time of 0.108007 on 1 procs for 76 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 = -234.147551772 -234.1526772 -234.1526772 Force two-norm initial, final = 0.609551 0.0217624 Force max component initial, final = 0.596723 0.015794 Final line search alpha, max atom move = 1.52588e-05 2.40997e-07 Iterations, force evaluations = 76 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073112 | 0.073112 | 0.073112 | 0.0 | 67.69 Neigh | 0.023749 | 0.023749 | 0.023749 | 0.0 | 21.99 Comm | 0.0038249 | 0.0038249 | 0.0038249 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.08 Other | | 0.007215 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14834 ave 14834 max 14834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14834 Ave neighs/atom = 127.879 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 : 35565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35565 -234.19288 -234.19288 -98.88792 -41.070068 -1.0102364 -254.58346 -234.19288 0 35600 -234.19738 -234.19738 -19.467582 -0.77968204 -6.6428504 -50.980212 -234.19738 0 35657 -234.19884 -234.19884 -1.4225195 -5.5878897 -1.0493713 2.3697025 -234.19884 0 Loop time of 0.132175 on 1 procs for 92 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 = -234.192884463 -234.198840374 -234.198840374 Force two-norm initial, final = 0.579964 0.0205095 Force max component initial, final = 0.559383 0.012271 Final line search alpha, max atom move = 2.48697e-05 3.05176e-07 Iterations, force evaluations = 92 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087783 | 0.087783 | 0.087783 | 0.0 | 66.41 Neigh | 0.03091 | 0.03091 | 0.03091 | 0.0 | 23.39 Comm | 0.0046711 | 0.0046711 | 0.0046711 | 0.0 | 3.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.08 Other | | 0.008687 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 35657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35657 -234.23768 -234.23768 -101.31265 -66.837339 7.1832979 -244.28391 -234.23768 0 35680 -234.24035 -234.24035 10.404757 9.7138576 11.404517 10.095897 -234.24035 0 Loop time of 0.0436139 on 1 procs for 23 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237677944 -234.240350763 -234.240350763 Force two-norm initial, final = 0.567711 0.043833 Force max component initial, final = 0.536576 0.0250377 Final line search alpha, max atom move = 3.50556e-06 8.77712e-08 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031352 | 0.031352 | 0.031352 | 0.0 | 71.89 Neigh | 0.0076492 | 0.0076492 | 0.0076492 | 0.0 | 17.54 Comm | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003119 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 35680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35680 -234.27187 -234.27187 -77.142732 -72.07573 32.833005 -192.18547 -234.27187 0 35700 -234.2742 -234.2742 7.9557328 -0.18606582 19.343031 4.710233 -234.2742 0 35733 -234.27527 -234.27527 7.2162032 7.1795146 17.537512 -3.0684166 -234.27527 0 Loop time of 0.0904779 on 1 procs for 53 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.271868506 -234.275268961 -234.275268961 Force two-norm initial, final = 0.467041 0.0462191 Force max component initial, final = 0.422014 0.0384925 Final line search alpha, max atom move = 3.99878e-06 1.53923e-07 Iterations, force evaluations = 53 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060382 | 0.060382 | 0.060382 | 0.0 | 66.74 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 22.51 Comm | 0.0032458 | 0.0032458 | 0.0032458 | 0.0 | 3.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.09 Other | | 0.00639 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 35733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35733 -234.29807 -234.29807 -60.3057 -88.602615 57.042605 -149.35709 -234.29807 0 35757 -234.29925 -234.29925 0.75936025 2.646212 -4.8139089 4.4457776 -234.29925 0 Loop time of 0.0487518 on 1 procs for 24 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 = -234.298070364 -234.299253923 -234.299253923 Force two-norm initial, final = 0.407927 0.0199393 Force max component initial, final = 0.327892 0.0105623 Final line search alpha, max atom move = 2.88928e-05 3.05176e-07 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031972 | 0.031972 | 0.031972 | 0.0 | 65.58 Neigh | 0.011957 | 0.011957 | 0.011957 | 0.0 | 24.53 Comm | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003064 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 35757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35757 -234.31072 -234.31072 -36.833163 -92.207973 53.285791 -71.577308 -234.31072 0 35762 -234.3108 -234.3108 14.882596 19.294063 23.781649 1.5720752 -234.3108 0 Loop time of 0.02158 on 1 procs for 5 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.310723177 -234.310801005 -234.310801005 Force two-norm initial, final = 0.284164 0.0767384 Force max component initial, final = 0.202399 0.0521791 Final line search alpha, max atom move = 1.80047e-06 9.39472e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016577 | 0.016577 | 0.016577 | 0.0 | 76.82 Neigh | 0.0027494 | 0.0027494 | 0.0027494 | 0.0 | 12.74 Comm | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001563 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35762 -234.31144 -234.31144 12.366769 -56.482917 96.867078 -3.283855 -234.31144 0 35773 -234.3118 -234.3118 4.6659705 1.6722153 6.9696229 5.3560733 -234.3118 0 Loop time of 0.0223291 on 1 procs for 11 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.31144046 -234.31180135 -234.31180135 Force two-norm initial, final = 0.249284 0.0271106 Force max component initial, final = 0.212601 0.0152913 Final line search alpha, max atom move = 1.1603e-05 1.77425e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018097 | 0.018097 | 0.018097 | 0.0 | 81.05 Neigh | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 8.62 Comm | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001626 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35773 -234.30429 -234.30429 34.76626 -51.417771 94.105923 61.610627 -234.30429 0 35777 -234.30435 -234.30435 5.0508154 8.9587807 7.0473595 -0.85369405 -234.30435 0 Loop time of 0.0206151 on 1 procs for 4 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.304291612 -234.304345699 -234.304345699 Force two-norm initial, final = 0.273294 0.0399516 Force max component initial, final = 0.206544 0.0196713 Final line search alpha, max atom move = 4.60705e-06 9.06266e-08 Iterations, force evaluations = 4 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016457 | 0.016457 | 0.016457 | 0.0 | 79.83 Neigh | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 9.50 Comm | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.00156 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35777 -234.29184 -234.29184 58.818606 -23.387998 99.172082 100.67173 -234.29184 0 35800 -234.29279 -234.29279 -4.17656 1.7136002 -3.4394094 -10.803871 -234.29279 0 35813 -234.29284 -234.29284 4.143993 2.3295886 10.074748 0.027641964 -234.29284 0 Loop time of 0.0716729 on 1 procs for 36 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.29183672 -234.292840551 -234.292840551 Force two-norm initial, final = 0.323166 0.0252964 Force max component initial, final = 0.22097 0.0221123 Final line search alpha, max atom move = 1.32384e-05 2.92731e-07 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044531 | 0.044531 | 0.044531 | 0.0 | 62.13 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 27.43 Comm | 0.002728 | 0.002728 | 0.002728 | 0.0 | 3.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004676 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35813 -234.27925 -234.27925 69.47725 -13.66632 95.844275 126.25379 -234.27925 0 35825 -234.2799 -234.2799 7.07545 3.818274 5.4342453 11.973831 -234.2799 0 Loop time of 0.028892 on 1 procs for 12 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.279250922 -234.279895001 -234.279895001 Force two-norm initial, final = 0.354942 0.0382468 Force max component initial, final = 0.277155 0.0262834 Final line search alpha, max atom move = 6.54824e-06 1.7211e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020698 | 0.020698 | 0.020698 | 0.0 | 71.64 Neigh | 0.0050318 | 0.0050318 | 0.0050318 | 0.0 | 17.42 Comm | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002135 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 35825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35825 -234.26739 -234.26739 76.142457 1.0428771 79.36071 148.02378 -234.26739 0 35863 -234.26854 -234.26854 0.63153774 -11.241003 1.5276492 11.607967 -234.26854 0 Loop time of 0.0781701 on 1 procs for 38 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267391335 -234.268537025 -234.268537025 Force two-norm initial, final = 0.373194 0.0379418 Force max component initial, final = 0.324992 0.0254837 Final line search alpha, max atom move = 5.98766e-06 1.52588e-07 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05309 | 0.05309 | 0.05309 | 0.0 | 67.92 Neigh | 0.016428 | 0.016428 | 0.016428 | 0.0 | 21.02 Comm | 0.0027878 | 0.0027878 | 0.0027878 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.12 Other | | 0.005771 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 35863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35863 -234.25882 -234.25882 67.69153 -0.35627724 59.75332 143.67755 -234.25882 0 35883 -234.25944 -234.25944 2.9146857 5.138906 5.9257553 -2.3206043 -234.25944 0 Loop time of 0.042428 on 1 procs for 20 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258823187 -234.259437251 -234.259437251 Force two-norm initial, final = 0.345518 0.02378 Force max component initial, final = 0.315506 0.0130146 Final line search alpha, max atom move = 1.52588e-05 1.98586e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028704 | 0.028704 | 0.028704 | 0.0 | 67.65 Neigh | 0.0091331 | 0.0091331 | 0.0091331 | 0.0 | 21.53 Comm | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003028 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 22 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 : 35883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35883 -234.25257 -234.25257 62.111753 25.037613 47.69295 113.6047 -234.25257 0 35893 -234.25318 -234.25318 4.654405 5.9331098 -3.2236191 11.253724 -234.25318 0 Loop time of 0.0337169 on 1 procs for 10 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252566871 -234.253178232 -234.253178232 Force two-norm initial, final = 0.28271 0.0418473 Force max component initial, final = 0.249507 0.024715 Final line search alpha, max atom move = 6.17389e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021418 | 0.021418 | 0.021418 | 0.0 | 63.52 Neigh | 0.0088205 | 0.0088205 | 0.0088205 | 0.0 | 26.16 Comm | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.00218 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 18 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 : 35893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35893 -234.24963 -234.24963 46.524029 24.841426 20.652277 94.078384 -234.24963 0 35900 -234.2501 -234.2501 -15.463341 -101.00898 -6.6227449 61.241705 -234.2501 0 35926 -234.25049 -234.25049 5.6089653 9.4512195 -1.3721285 8.747805 -234.25049 0 Loop time of 0.0685868 on 1 procs for 33 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 = -234.249627595 -234.25048693 -234.25048693 Force two-norm initial, final = 0.22149 0.0304682 Force max component initial, final = 0.206651 0.0207625 Final line search alpha, max atom move = 1.23868e-05 2.5718e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041952 | 0.041952 | 0.041952 | 0.0 | 61.17 Neigh | 0.019336 | 0.019336 | 0.019336 | 0.0 | 28.19 Comm | 0.0026793 | 0.0026793 | 0.0026793 | 0.0 | 3.91 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.004543 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 43 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 : 35926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35926 -234.24981 -234.24981 22.504527 16.520865 5.0429548 45.949763 -234.24981 0 35928 -234.24981 -234.24981 -11.513704 -14.971344 -23.749839 4.1800696 -234.24981 0 Loop time of 0.0168259 on 1 procs for 2 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249806167 -234.249806385 -234.249806385 Force two-norm initial, final = 0.108935 0.0642384 Force max component initial, final = 0.100942 0.0521773 Final line search alpha, max atom move = 3.08577e-06 1.61007e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013326 | 0.013326 | 0.013326 | 0.0 | 79.20 Neigh | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 9.77 Comm | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001325 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35928 -234.25148 -234.25148 -21.072036 -22.872895 -34.451108 -5.8921058 -234.25148 0 35930 -234.25149 -234.25149 4.4315388 3.6327299 -5.7586137 15.4205 -234.25149 0 Loop time of 0.016572 on 1 procs for 2 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 = -234.251483752 -234.251486951 -234.251486951 Force two-norm initial, final = 0.0932388 0.0405381 Force max component initial, final = 0.075688 0.0338766 Final line search alpha, max atom move = 4.76683e-06 1.61484e-07 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014208 | 0.014208 | 0.014208 | 0.0 | 85.74 Neigh | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 3.79 Comm | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001285 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 35930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35930 -234.25532 -234.25532 -26.235789 -11.841207 -33.076622 -33.789537 -234.25532 0 35942 -234.25558 -234.25558 2.2415289 3.8847038 -0.96619628 3.8060792 -234.25558 0 Loop time of 0.0383441 on 1 procs for 12 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255322481 -234.255575171 -234.255575171 Force two-norm initial, final = 0.114897 0.0158161 Force max component initial, final = 0.0742303 0.00853349 Final line search alpha, max atom move = 3.05176e-05 2.60421e-07 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027575 | 0.027575 | 0.027575 | 0.0 | 71.91 Neigh | 0.0063679 | 0.0063679 | 0.0063679 | 0.0 | 16.61 Comm | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.003036 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 35942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35942 -234.26169 -234.26169 -41.110618 -8.1265627 -44.206165 -70.999126 -234.26169 0 35952 -234.26206 -234.26206 8.7120203 -1.1365813 3.1697499 24.102892 -234.26206 0 Loop time of 0.0263329 on 1 procs for 10 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261693788 -234.262061213 -234.262061213 Force two-norm initial, final = 0.190202 0.0550997 Force max component initial, final = 0.155963 0.05295 Final line search alpha, max atom move = 3.08678e-06 1.63445e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019386 | 0.019386 | 0.019386 | 0.0 | 73.62 Neigh | 0.003999 | 0.003999 | 0.003999 | 0.0 | 15.19 Comm | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.00202 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 35952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35952 -234.27032 -234.27032 -40.573744 -3.2079249 -54.634608 -63.878699 -234.27032 0 35963 -234.27085 -234.27085 10.979094 11.657046 10.639156 10.641081 -234.27085 0 Loop time of 0.023392 on 1 procs for 11 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270316425 -234.270847701 -234.270847701 Force two-norm initial, final = 0.192008 0.0459724 Force max component initial, final = 0.140305 0.0255991 Final line search alpha, max atom move = 3.52651e-06 9.02754e-08 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019552 | 0.019552 | 0.019552 | 0.0 | 83.58 Neigh | 0.001307 | 0.001307 | 0.001307 | 0.0 | 5.59 Comm | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001857 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 35963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35963 -234.28076 -234.28076 -40.077289 20.069693 -59.458809 -80.842752 -234.28076 0 35975 -234.28132 -234.28132 5.4869614 0.052255336 6.0493569 10.359272 -234.28132 0 Loop time of 0.0330911 on 1 procs for 12 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.28075831 -234.28131545 -234.28131545 Force two-norm initial, final = 0.230057 0.0335209 Force max component initial, final = 0.177542 0.0227521 Final line search alpha, max atom move = 6.70655e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024747 | 0.024747 | 0.024747 | 0.0 | 74.79 Neigh | 0.0045879 | 0.0045879 | 0.0045879 | 0.0 | 13.86 Comm | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002601 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 35975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35975 -234.29148 -234.29148 -42.161606 18.59237 -71.790217 -73.286972 -234.29148 0 35987 -234.29208 -234.29208 1.5363551 -2.338993 1.1330716 5.8149867 -234.29208 0 Loop time of 0.0309172 on 1 procs for 12 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.291482355 -234.292077183 -234.292077183 Force two-norm initial, final = 0.233934 0.0268945 Force max component initial, final = 0.160931 0.0127696 Final line search alpha, max atom move = 1.19493e-05 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020847 | 0.020847 | 0.020847 | 0.0 | 67.43 Neigh | 0.0069757 | 0.0069757 | 0.0069757 | 0.0 | 22.56 Comm | 0.001085 | 0.001085 | 0.001085 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.001983 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35987 -234.30032 -234.30032 -33.696251 32.33694 -78.234505 -55.191187 -234.30032 0 36000 -234.30082 -234.30082 -10.137457 -25.706301 -18.629422 13.923353 -234.30082 0 36016 -234.30104 -234.30104 7.492675 6.8079801 13.270595 2.39945 -234.30104 0 Loop time of 0.0475791 on 1 procs for 29 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.300324291 -234.301036563 -234.301036563 Force two-norm initial, final = 0.224963 0.0355985 Force max component initial, final = 0.171777 0.0291423 Final line search alpha, max atom move = 8.2441e-06 2.40252e-07 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033 | 0.033 | 0.033 | 0.0 | 69.36 Neigh | 0.009748 | 0.009748 | 0.009748 | 0.0 | 20.49 Comm | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 3.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.10 Other | | 0.003091 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 36016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36016 -234.30414 -234.30414 -4.1343882 66.652741 -60.895517 -18.160388 -234.30414 0 36018 -234.30417 -234.30417 18.728226 21.834977 12.30173 22.04797 -234.30417 0 Loop time of 0.017236 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30413544 -234.304173009 -234.304173009 Force two-norm initial, final = 0.203113 0.0757964 Force max component initial, final = 0.146332 0.048406 Final line search alpha, max atom move = 1.23566e-06 5.98135e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014787 | 0.014787 | 0.014787 | 0.0 | 85.79 Neigh | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 3.57 Comm | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001355 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36018 -234.29852 -234.29852 37.447183 104.00115 -48.671779 57.012182 -234.29852 0 36030 -234.29861 -234.29861 3.854003 2.3897366 8.0917053 1.080567 -234.29861 0 Loop time of 0.0268872 on 1 procs for 12 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298520682 -234.298611375 -234.298611375 Force two-norm initial, final = 0.281731 0.0209506 Force max component initial, final = 0.228316 0.0177717 Final line search alpha, max atom move = 1.7172e-05 3.05176e-07 Iterations, force evaluations = 12 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020651 | 0.020651 | 0.020651 | 0.0 | 76.81 Neigh | 0.0033467 | 0.0033467 | 0.0033467 | 0.0 | 12.45 Comm | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.24 Other | | 0.001982 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 36030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36030 -234.28164 -234.28164 52.029049 95.259183 -38.115548 98.943511 -234.28164 0 36047 -234.28212 -234.28212 22.652587 6.7828938 23.630299 37.544567 -234.28212 0 Loop time of 0.0355771 on 1 procs for 17 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281635408 -234.282122234 -234.282122234 Force two-norm initial, final = 0.317229 0.0987895 Force max component initial, final = 0.217229 0.0824248 Final line search alpha, max atom move = 6.70203e-07 5.52414e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02492 | 0.02492 | 0.02492 | 0.0 | 70.05 Neigh | 0.0069366 | 0.0069366 | 0.0069366 | 0.0 | 19.50 Comm | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002469 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 36047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36047 -234.25308 -234.25308 94.623154 93.391707 -7.7796388 198.25739 -234.25308 0 36100 -234.25476 -234.25476 -1.5216244 1.8559382 -3.3497729 -3.0710383 -234.25476 0 36133 -234.25478 -234.25478 1.1720631 4.8394827 -3.2542523 1.930959 -234.25478 0 Loop time of 0.11211 on 1 procs for 86 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 = -234.253081386 -234.254776682 -234.254776682 Force two-norm initial, final = 0.489661 0.0138973 Force max component initial, final = 0.435303 0.0106277 Final line search alpha, max atom move = 5.74303e-05 6.10352e-07 Iterations, force evaluations = 86 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076584 | 0.076584 | 0.076584 | 0.0 | 68.31 Neigh | 0.023726 | 0.023726 | 0.023726 | 0.0 | 21.16 Comm | 0.0040283 | 0.0040283 | 0.0040283 | 0.0 | 3.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.08 Other | | 0.007644 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36133 -234.2159 -234.2159 89.379153 72.410512 -20.126598 215.85354 -234.2159 0 36200 -234.2184 -234.2184 -2.9046019 -0.29025959 0.066296835 -8.4898429 -234.2184 0 36224 -234.21844 -234.21844 0.3105 0.51840423 -1.2706787 1.6837745 -234.21844 0 Loop time of 0.12839 on 1 procs for 91 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.215903318 -234.218441076 -234.218441076 Force two-norm initial, final = 0.513855 0.00676664 Force max component initial, final = 0.474047 0.00369706 Final line search alpha, max atom move = 0.000244141 9.02603e-07 Iterations, force evaluations = 91 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084606 | 0.084606 | 0.084606 | 0.0 | 65.90 Neigh | 0.030063 | 0.030063 | 0.030063 | 0.0 | 23.42 Comm | 0.004761 | 0.004761 | 0.004761 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.08 Other | | 0.008843 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 76 Dangerous builds = 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 : 36224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36224 -234.17248 -234.17248 98.511114 45.060536 -6.0327132 256.50552 -234.17248 0 36281 -234.17611 -234.17611 4.1717314 3.4668508 -3.1244264 12.17277 -234.17611 0 Loop time of 0.0981498 on 1 procs for 57 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172483636 -234.176114065 -234.176114065 Force two-norm initial, final = 0.58749 0.0337419 Force max component initial, final = 0.563454 0.0267332 Final line search alpha, max atom move = 1.01989e-05 2.72649e-07 Iterations, force evaluations = 57 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063609 | 0.063609 | 0.063609 | 0.0 | 64.81 Neigh | 0.023865 | 0.023865 | 0.023865 | 0.0 | 24.31 Comm | 0.0036683 | 0.0036683 | 0.0036683 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.08 Other | | 0.006927 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 36281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36281 -234.12739 -234.12739 105.66281 25.952557 1.8295292 289.20634 -234.12739 0 36300 -234.13056 -234.13056 -17.21856 -25.883367 21.72367 -47.495983 -234.13056 0 36351 -234.1316 -234.1316 4.3763647 8.9484487 6.0161202 -1.8354749 -234.1316 0 Loop time of 0.112731 on 1 procs for 70 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127385842 -234.131603437 -234.131603437 Force two-norm initial, final = 0.650968 0.0258938 Force max component initial, final = 0.635454 0.0196723 Final line search alpha, max atom move = 9.08768e-06 1.78775e-07 Iterations, force evaluations = 70 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072439 | 0.072439 | 0.072439 | 0.0 | 64.26 Neigh | 0.028435 | 0.028435 | 0.028435 | 0.0 | 25.22 Comm | 0.0042055 | 0.0042055 | 0.0042055 | 0.0 | 3.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.08 Other | | 0.007545 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 36351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36351 -234.08304 -234.08304 104.05314 13.199148 17.050296 281.90996 -234.08304 0 36378 -234.08682 -234.08682 8.4632651 6.7315057 13.348201 5.3100882 -234.08682 0 Loop time of 0.050647 on 1 procs for 27 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.083035569 -234.08681732 -234.08681732 Force two-norm initial, final = 0.63745 0.0419509 Force max component initial, final = 0.619603 0.0293475 Final line search alpha, max atom move = 5.19934e-06 1.52588e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033599 | 0.033599 | 0.033599 | 0.0 | 66.34 Neigh | 0.011875 | 0.011875 | 0.011875 | 0.0 | 23.45 Comm | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003312 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 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 : 36378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36378 -234.04032 -234.04032 101.62028 -2.4510173 26.245944 281.0659 -234.04032 0 36400 -234.04409 -234.04409 -25.514244 181.16648 -95.929388 -161.77982 -234.04409 0 36419 -234.04522 -234.04522 2.227864 5.2482724 -6.1156229 7.5509426 -234.04522 0 Loop time of 0.0741551 on 1 procs for 41 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.040324982 -234.045217749 -234.045217749 Force two-norm initial, final = 0.634076 0.0380613 Force max component initial, final = 0.617928 0.0165976 Final line search alpha, max atom move = 4.59667e-06 7.62939e-08 Iterations, force evaluations = 41 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049388 | 0.049388 | 0.049388 | 0.0 | 66.60 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 22.99 Comm | 0.002691 | 0.002691 | 0.002691 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.09 Other | | 0.004941 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 41 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 : 36419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36419 -234.00388 -234.00388 82.848011 -10.424043 4.0242332 254.94384 -234.00388 0 36475 -234.00828 -234.00828 7.1418722 4.8718621 3.2565588 13.297196 -234.00828 0 Loop time of 0.105846 on 1 procs for 56 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00388292 -234.008278239 -234.008278239 Force two-norm initial, final = 0.573962 0.0401166 Force max component initial, final = 0.560674 0.0292373 Final line search alpha, max atom move = 4.86146e-06 1.42136e-07 Iterations, force evaluations = 56 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066347 | 0.066347 | 0.066347 | 0.0 | 62.68 Neigh | 0.028447 | 0.028447 | 0.028447 | 0.0 | 26.88 Comm | 0.0039759 | 0.0039759 | 0.0039759 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.08 Other | | 0.006988 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 62 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 : 36475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36475 -234.01048 -234.01048 1.4634951 1.8594736 3.0774259 -0.54641414 -234.01048 0 36484 -234.0106 -234.0106 5.4781153 7.317904 1.3046745 7.8117674 -234.0106 0 Loop time of 0.030905 on 1 procs for 9 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.010475563 -234.010597327 -234.010597327 Force two-norm initial, final = 0.0294341 0.026711 Force max component initial, final = 0.0071859 0.0171839 Final line search alpha, max atom move = 9.68114e-06 1.6636e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022764 | 0.022764 | 0.022764 | 0.0 | 73.66 Neigh | 0.0048308 | 0.0048308 | 0.0048308 | 0.0 | 15.63 Comm | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002264 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 12 Dangerous builds = 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 : 36484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36484 -233.97394 -233.97394 72.189662 -10.690159 7.0592166 220.19993 -233.97394 0 36500 -233.97563 -233.97563 -9.6792414 -0.32506175 -15.353079 -13.359583 -233.97563 0 36543 -233.97617 -233.97617 2.8862479 1.1604283 0.52956503 6.9687503 -233.97617 0 Loop time of 0.0866251 on 1 procs for 59 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.973940018 -233.976166891 -233.976166891 Force two-norm initial, final = 0.495469 0.019744 Force max component initial, final = 0.48438 0.0153263 Final line search alpha, max atom move = 2.02592e-05 3.10498e-07 Iterations, force evaluations = 59 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057741 | 0.057741 | 0.057741 | 0.0 | 66.66 Neigh | 0.019993 | 0.019993 | 0.019993 | 0.0 | 23.08 Comm | 0.0030928 | 0.0030928 | 0.0030928 | 0.0 | 3.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.08 Other | | 0.00569 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 36543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36543 -233.94367 -233.94367 55.410706 -20.10332 1.7220044 184.61343 -233.94367 0 36600 -233.94528 -233.94528 2.7230484 3.0148631 4.0519234 1.1023587 -233.94528 0 36601 -233.94528 -233.94528 2.7230484 3.0148631 4.0519234 1.1023587 -233.94528 0 Loop time of 0.097759 on 1 procs for 58 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943670545 -233.945282407 -233.945282407 Force two-norm initial, final = 0.416085 0.015625 Force max component initial, final = 0.406189 0.00891696 Final line search alpha, max atom move = 3.05176e-05 2.72124e-07 Iterations, force evaluations = 58 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06269 | 0.06269 | 0.06269 | 0.0 | 64.13 Neigh | 0.025471 | 0.025471 | 0.025471 | 0.0 | 26.06 Comm | 0.003567 | 0.003567 | 0.003567 | 0.0 | 3.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.07 Other | | 0.005939 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 70 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36601 -233.91693 -233.91693 41.124783 -24.486644 2.8476582 145.01333 -233.91693 0 36671 -233.91871 -233.91871 -3.2192661 -3.0383544 -3.0653277 -3.5541163 -233.91871 0 Loop time of 0.122502 on 1 procs for 70 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.916934768 -233.918707227 -233.918707227 Force two-norm initial, final = 0.330938 0.0182739 Force max component initial, final = 0.319115 0.00782028 Final line search alpha, max atom move = 3.05176e-05 2.38656e-07 Iterations, force evaluations = 70 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078655 | 0.078655 | 0.078655 | 0.0 | 64.21 Neigh | 0.031 | 0.031 | 0.031 | 0.0 | 25.31 Comm | 0.0045733 | 0.0045733 | 0.0045733 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.08 Other | | 0.00817 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 36671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36671 -233.89531 -233.89531 23.426332 -33.555721 -4.485745 108.32046 -233.89531 0 36687 -233.89575 -233.89575 25.099719 5.9444071 38.361171 30.993578 -233.89575 0 Loop time of 0.0299459 on 1 procs for 16 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.895307352 -233.895746149 -233.895746149 Force two-norm initial, final = 0.255021 0.109951 Force max component initial, final = 0.238406 0.0844408 Final line search alpha, max atom move = 7.69572e-07 6.49833e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021448 | 0.021448 | 0.021448 | 0.0 | 71.62 Neigh | 0.0054927 | 0.0054927 | 0.0054927 | 0.0 | 18.34 Comm | 0.001019 | 0.001019 | 0.001019 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.001957 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 36687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36687 -233.87734 -233.87734 43.925109 -21.92911 37.605999 116.09844 -233.87734 0 36700 -233.87768 -233.87768 31.63669 57.784157 8.3282798 28.797634 -233.87768 0 36715 -233.8778 -233.8778 3.4595856 4.5837241 5.3944826 0.40055002 -233.8778 0 Loop time of 0.0486538 on 1 procs for 28 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.877335245 -233.877803353 -233.877803353 Force two-norm initial, final = 0.276605 0.0194242 Force max component initial, final = 0.255532 0.0118738 Final line search alpha, max atom move = 2.57275e-05 3.05481e-07 Iterations, force evaluations = 28 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034374 | 0.034374 | 0.034374 | 0.0 | 70.65 Neigh | 0.0090108 | 0.0090108 | 0.0090108 | 0.0 | 18.52 Comm | 0.001673 | 0.001673 | 0.001673 | 0.0 | 3.44 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003512 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3466 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 36715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36715 -233.8657 -233.8657 15.600469 -14.370464 5.0877242 56.084145 -233.8657 0 36735 -233.86588 -233.86588 4.7203544 4.9078991 5.2337497 4.0194145 -233.86588 0 Loop time of 0.0387211 on 1 procs for 20 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.865698571 -233.865881349 -233.865881349 Force two-norm initial, final = 0.129888 0.0212049 Force max component initial, final = 0.123457 0.0115214 Final line search alpha, max atom move = 1.57581e-05 1.81555e-07 Iterations, force evaluations = 20 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027457 | 0.027457 | 0.027457 | 0.0 | 70.91 Neigh | 0.0071888 | 0.0071888 | 0.0071888 | 0.0 | 18.57 Comm | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002723 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 36735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36735 -233.86067 -233.86067 10.016703 -2.6726626 4.5889507 28.133822 -233.86067 0 36744 -233.86074 -233.86074 -0.92819754 2.6966885 -5.9647057 0.48342459 -233.86074 0 Loop time of 0.0265229 on 1 procs for 9 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.860669999 -233.860737814 -233.860737814 Force two-norm initial, final = 0.0659611 0.0206594 Force max component initial, final = 0.0619329 0.0131306 Final line search alpha, max atom move = 2.32416e-05 3.05176e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018821 | 0.018821 | 0.018821 | 0.0 | 70.96 Neigh | 0.0049202 | 0.0049202 | 0.0049202 | 0.0 | 18.55 Comm | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.001813 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 14 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 : 36744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36744 -233.86274 -233.86274 -3.0050827 7.2284897 -7.4502314 -8.7935062 -233.86274 0 36757 -233.86278 -233.86278 4.4723268 5.0971858 5.7892409 2.5305537 -233.86278 0 Loop time of 0.03883 on 1 procs for 13 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.862735455 -233.862784649 -233.862784649 Force two-norm initial, final = 0.0344715 0.0200465 Force max component initial, final = 0.0193586 0.012745 Final line search alpha, max atom move = 1.96517e-05 2.50461e-07 Iterations, force evaluations = 13 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029269 | 0.029269 | 0.029269 | 0.0 | 75.38 Neigh | 0.005507 | 0.005507 | 0.005507 | 0.0 | 14.18 Comm | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.11 Other | | 0.002785 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 36757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36757 -233.87174 -233.87174 -4.6718618 21.112858 3.6231189 -38.751563 -233.87174 0 36777 -233.87182 -233.87182 0.91585653 0.3892247 2.0382745 0.32007045 -233.87182 0 Loop time of 0.039851 on 1 procs for 20 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 = -233.871741039 -233.871820258 -233.871820258 Force two-norm initial, final = 0.0985981 0.00851594 Force max component initial, final = 0.0853079 0.00448698 Final line search alpha, max atom move = 0.00012207 5.47727e-07 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028663 | 0.028663 | 0.028663 | 0.0 | 71.93 Neigh | 0.0066423 | 0.0066423 | 0.0066423 | 0.0 | 16.67 Comm | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.11 Other | | 0.003215 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 36777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36777 -233.88692 -233.88692 -14.933646 25.511764 -0.13872682 -70.173975 -233.88692 0 36800 -233.8871 -233.8871 2.6726105 0.81186578 -1.0756936 8.2816593 -233.8871 0 36801 -233.8871 -233.8871 2.6726105 0.81186578 -1.0756936 8.2816593 -233.8871 0 Loop time of 0.057385 on 1 procs for 24 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.886923988 -233.88709657 -233.88709657 Force two-norm initial, final = 0.167283 0.0209383 Force max component initial, final = 0.154478 0.0182329 Final line search alpha, max atom move = 1.52588e-05 2.78211e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036048 | 0.036048 | 0.036048 | 0.0 | 62.82 Neigh | 0.015268 | 0.015268 | 0.015268 | 0.0 | 26.61 Comm | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 3.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003862 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 32 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 : 36801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36801 -233.90732 -233.90732 -19.951722 30.673594 -2.5373819 -87.991378 -233.90732 0 36810 -233.90759 -233.90759 0.27565716 -12.346653 9.4674002 3.7062245 -233.90759 0 Loop time of 0.0268769 on 1 procs for 9 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.90731991 -233.907585516 -233.907585516 Force two-norm initial, final = 0.20822 0.0382344 Force max component initial, final = 0.193687 0.0271701 Final line search alpha, max atom move = 6.82365e-06 1.85399e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020737 | 0.020737 | 0.020737 | 0.0 | 77.16 Neigh | 0.0033312 | 0.0033312 | 0.0033312 | 0.0 | 12.39 Comm | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001963 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 36810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36810 -233.93161 -233.93161 -30.758961 15.53038 8.6584532 -116.46572 -233.93161 0 36828 -233.93239 -233.93239 -1.9568421 -4.2131863 -9.7121953 8.0548552 -233.93239 0 Loop time of 0.0381401 on 1 procs for 18 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.931610091 -233.932389287 -233.932389287 Force two-norm initial, final = 0.264539 0.0339788 Force max component initial, final = 0.256345 0.0213729 Final line search alpha, max atom move = 7.13932e-06 1.52588e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025418 | 0.025418 | 0.025418 | 0.0 | 66.64 Neigh | 0.0089169 | 0.0089169 | 0.0089169 | 0.0 | 23.38 Comm | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002395 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 22 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 : 36828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36828 -233.95942 -233.95942 -43.982525 17.127561 -10.967629 -138.10751 -233.95942 0 36858 -233.96076 -233.96076 5.0552191 6.4103284 -3.705169 12.460498 -233.96076 0 Loop time of 0.0568318 on 1 procs for 30 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 = -233.959419312 -233.96076343 -233.96076343 Force two-norm initial, final = 0.316381 0.0364658 Force max component initial, final = 0.303947 0.0274273 Final line search alpha, max atom move = 9.24728e-06 2.53628e-07 Iterations, force evaluations = 30 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037539 | 0.037539 | 0.037539 | 0.0 | 66.05 Neigh | 0.013562 | 0.013562 | 0.013562 | 0.0 | 23.86 Comm | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.07 Other | | 0.003671 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 36858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36858 -233.9904 -233.9904 -49.323512 21.388719 -7.444189 -161.91507 -233.9904 0 36900 -233.99281 -233.99281 15.280181 33.319237 21.504659 -8.983354 -233.99281 0 36918 -233.99301 -233.99301 5.620048 0.38916817 13.436284 3.0346919 -233.99301 0 Loop time of 0.105332 on 1 procs for 60 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.990397164 -233.993014223 -233.993014223 Force two-norm initial, final = 0.370669 0.0326106 Force max component initial, final = 0.356281 0.029561 Final line search alpha, max atom move = 1.03236e-05 3.05176e-07 Iterations, force evaluations = 60 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06595 | 0.06595 | 0.06595 | 0.0 | 62.61 Neigh | 0.028557 | 0.028557 | 0.028557 | 0.0 | 27.11 Comm | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 3.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.07 Other | | 0.006766 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 69 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36918 -234.02614 -234.02614 -62.858339 12.486224 5.0067016 -206.06794 -234.02614 0 36963 -234.02859 -234.02859 16.965897 31.975258 2.7530793 16.169354 -234.02859 0 Loop time of 0.0706141 on 1 procs for 45 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.026135445 -234.028592654 -234.028592654 Force two-norm initial, final = 0.463383 0.0805987 Force max component initial, final = 0.453332 0.070314 Final line search alpha, max atom move = 9.47768e-07 6.66414e-08 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04692 | 0.04692 | 0.04692 | 0.0 | 66.45 Neigh | 0.016862 | 0.016862 | 0.016862 | 0.0 | 23.88 Comm | 0.0025263 | 0.0025263 | 0.0025263 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.004258 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 48 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 : 36963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36963 -234.06445 -234.06445 -63.42141 39.148159 -9.5939543 -219.81844 -234.06445 0 36979 -234.06656 -234.06656 -8.4410831 3.020207 -11.09898 -17.244477 -234.06656 0 Loop time of 0.0383809 on 1 procs for 16 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.064447161 -234.066564147 -234.066564147 Force two-norm initial, final = 0.501943 0.058255 Force max component initial, final = 0.483444 0.0379377 Final line search alpha, max atom move = 2.95242e-06 1.12008e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028246 | 0.028246 | 0.028246 | 0.0 | 73.59 Neigh | 0.0062923 | 0.0062923 | 0.0062923 | 0.0 | 16.39 Comm | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002599 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36979 -234.10256 -234.10256 -95.528642 -0.98142181 -24.212974 -261.39153 -234.10256 0 37000 -234.10763 -234.10763 -39.387784 -151.91673 43.291981 -9.5386034 -234.10763 0 37045 -234.11046 -234.11046 10.125798 21.78116 0.40536408 8.1908702 -234.11046 0 Loop time of 0.107751 on 1 procs for 66 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 = -234.102555893 -234.110456446 -234.110456446 Force two-norm initial, final = 0.591231 0.0536046 Force max component initial, final = 0.574757 0.0478604 Final line search alpha, max atom move = 3.18819e-06 1.52588e-07 Iterations, force evaluations = 66 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076454 | 0.076454 | 0.076454 | 0.0 | 70.95 Neigh | 0.019872 | 0.019872 | 0.019872 | 0.0 | 18.44 Comm | 0.003587 | 0.003587 | 0.003587 | 0.0 | 3.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.08 Other | | 0.007715 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 46 Dangerous builds = 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 : 37045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37045 -234.14981 -234.14981 -87.018677 2.2463561 -9.942866 -253.35952 -234.14981 0 37095 -234.15593 -234.15593 13.409935 9.5954324 9.2171909 21.41718 -234.15593 0 Loop time of 0.082633 on 1 procs for 50 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.149812044 -234.155932933 -234.155932933 Force two-norm initial, final = 0.571648 0.0576524 Force max component initial, final = 0.556871 0.0470898 Final line search alpha, max atom move = 3.24036e-06 1.52588e-07 Iterations, force evaluations = 50 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052352 | 0.052352 | 0.052352 | 0.0 | 63.36 Neigh | 0.0221 | 0.0221 | 0.0221 | 0.0 | 26.74 Comm | 0.0030909 | 0.0030909 | 0.0030909 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005024 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14834 ave 14834 max 14834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14834 Ave neighs/atom = 127.879 Neighbor list builds = 57 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 : 37095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37095 -234.1957 -234.1957 -86.850857 -29.46133 6.3746639 -237.46591 -234.1957 0 37100 -234.19775 -234.19775 -232.57453 -137.24628 -474.22985 -86.247457 -234.19775 0 37200 -234.20207 -234.20207 -2.9080867 -4.59238 -5.8069369 1.6750567 -234.20207 0 37207 -234.20207 -234.20207 0.26968949 1.1616011 -3.2316708 2.8791382 -234.20207 0 Loop time of 0.15524 on 1 procs for 112 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.195699118 -234.202067081 -234.202067081 Force two-norm initial, final = 0.539781 0.0102991 Force max component initial, final = 0.521753 0.00709769 Final line search alpha, max atom move = 6.10352e-05 4.33209e-07 Iterations, force evaluations = 112 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10089 | 0.10089 | 0.10089 | 0.0 | 64.99 Neigh | 0.038677 | 0.038677 | 0.038677 | 0.0 | 24.91 Comm | 0.0056245 | 0.0056245 | 0.0056245 | 0.0 | 3.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.08 Other | | 0.009896 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 Neighbor list builds = 97 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 : 37207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37207 -234.23978 -234.23978 -97.540163 -60.098501 5.5074507 -238.02944 -234.23978 0 37258 -234.24279 -234.24279 -2.781222 -2.9567351 -1.3611558 -4.0257751 -234.24279 0 Loop time of 0.0770659 on 1 procs for 51 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239784272 -234.242787141 -234.242787141 Force two-norm initial, final = 0.551167 0.0157544 Force max component initial, final = 0.522835 0.00884525 Final line search alpha, max atom move = 3.05176e-05 2.69936e-07 Iterations, force evaluations = 51 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052372 | 0.052372 | 0.052372 | 0.0 | 67.96 Neigh | 0.016819 | 0.016819 | 0.016819 | 0.0 | 21.82 Comm | 0.0027006 | 0.0027006 | 0.0027006 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005111 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 37258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37258 -234.27334 -234.27334 -88.058865 -84.166044 21.028656 -201.03921 -234.27334 0 37300 -234.27573 -234.27573 19.593144 10.518201 39.048945 9.212286 -234.27573 0 37325 -234.27606 -234.27606 7.3377527 -3.9972137 4.5064856 21.503986 -234.27606 0 Loop time of 0.105298 on 1 procs for 67 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273343679 -234.276060843 -234.276060843 Force two-norm initial, final = 0.490932 0.0507446 Force max component initial, final = 0.441468 0.0472339 Final line search alpha, max atom move = 4.36389e-06 2.06123e-07 Iterations, force evaluations = 67 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06514 | 0.06514 | 0.06514 | 0.0 | 61.86 Neigh | 0.029378 | 0.029378 | 0.029378 | 0.0 | 27.90 Comm | 0.0040388 | 0.0040388 | 0.0040388 | 0.0 | 3.84 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.08 Other | | 0.006632 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 70 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 : 37325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37325 -234.29738 -234.29738 -57.136199 -98.109477 44.423696 -117.72282 -234.29738 0 37346 -234.29838 -234.29838 3.5987145 1.8103332 1.8086037 7.1772066 -234.29838 0 Loop time of 0.040122 on 1 procs for 21 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297381909 -234.298378394 -234.298378394 Force two-norm initial, final = 0.356465 0.0242737 Force max component initial, final = 0.258446 0.0157586 Final line search alpha, max atom move = 1.26139e-05 1.98777e-07 Iterations, force evaluations = 21 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03028 | 0.03028 | 0.03028 | 0.0 | 75.47 Neigh | 0.0056098 | 0.0056098 | 0.0056098 | 0.0 | 13.98 Comm | 0.001255 | 0.001255 | 0.001255 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002949 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 37346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37346 -234.3082 -234.3082 -30.818882 -90.202588 59.18569 -61.439748 -234.3082 0 37362 -234.30882 -234.30882 14.386846 14.515615 16.570195 12.074727 -234.30882 0 Loop time of 0.0387921 on 1 procs for 16 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.308197039 -234.308823896 -234.308823896 Force two-norm initial, final = 0.276328 0.0590582 Force max component initial, final = 0.198 0.0363565 Final line search alpha, max atom move = 1.7564e-06 6.38567e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028399 | 0.028399 | 0.028399 | 0.0 | 73.21 Neigh | 0.0061255 | 0.0061255 | 0.0061255 | 0.0 | 15.79 Comm | 0.001287 | 0.001287 | 0.001287 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002948 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 37362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37362 -234.3081 -234.3081 14.035373 -62.348632 91.197231 13.257521 -234.3081 0 37366 -234.30817 -234.30817 4.2562028 8.3984314 -0.095979389 4.4661564 -234.30817 0 Loop time of 0.0221431 on 1 procs for 4 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.308102994 -234.308172952 -234.308172952 Force two-norm initial, final = 0.2451 0.0294455 Force max component initial, final = 0.200162 0.0184401 Final line search alpha, max atom move = 1.00716e-05 1.85722e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019582 | 0.019582 | 0.019582 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001967 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 37366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37366 -234.29949 -234.29949 35.505562 -44.547859 85.54129 65.523257 -234.29949 0 37375 -234.29972 -234.29972 2.5325289 2.0532735 2.9096114 2.6347019 -234.29972 0 Loop time of 0.0254581 on 1 procs for 9 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.29948688 -234.299723247 -234.299723247 Force two-norm initial, final = 0.257787 0.0170278 Force max component initial, final = 0.187752 0.00638506 Final line search alpha, max atom move = 3.05176e-05 1.94857e-07 Iterations, force evaluations = 9 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019285 | 0.019285 | 0.019285 | 0.0 | 75.75 Neigh | 0.0033665 | 0.0033665 | 0.0033665 | 0.0 | 13.22 Comm | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.00194 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 37375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37375 -234.28674 -234.28674 56.008746 -29.41052 91.301181 106.13558 -234.28674 0 37393 -234.2872 -234.2872 15.07259 24.621568 4.8451124 15.75109 -234.2872 0 Loop time of 0.042011 on 1 procs for 18 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.286738597 -234.287200315 -234.287200315 Force two-norm initial, final = 0.317155 0.0662632 Force max component initial, final = 0.232971 0.0540685 Final line search alpha, max atom move = 2.82212e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030221 | 0.030221 | 0.030221 | 0.0 | 71.94 Neigh | 0.0070062 | 0.0070062 | 0.0070062 | 0.0 | 16.68 Comm | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.12 Other | | 0.003267 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 14 Dangerous builds = 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 : 37393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37393 -234.273 -234.273 80.34538 8.3261668 88.637932 144.07204 -234.273 0 37400 -234.27363 -234.27363 -64.479615 -45.999257 -166.14793 18.70834 -234.27363 0 37420 -234.27395 -234.27395 6.9832045 3.4756828 8.0227199 9.4512109 -234.27395 0 Loop time of 0.0439169 on 1 procs for 27 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 = -234.272998514 -234.273947092 -234.273947092 Force two-norm initial, final = 0.37784 0.0321329 Force max component initial, final = 0.316273 0.0207459 Final line search alpha, max atom move = 1.13525e-05 2.35517e-07 Iterations, force evaluations = 27 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028896 | 0.028896 | 0.028896 | 0.0 | 65.80 Neigh | 0.010597 | 0.010597 | 0.010597 | 0.0 | 24.13 Comm | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.002785 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37420 -234.26111 -234.26111 76.193107 0.96580157 80.448961 147.16456 -234.26111 0 37448 -234.26223 -234.26223 9.3736219 -3.54609 6.7295417 24.937414 -234.26223 0 Loop time of 0.0527649 on 1 procs for 28 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.2611092 -234.262226903 -234.262226903 Force two-norm initial, final = 0.375398 0.059742 Force max component initial, final = 0.323116 0.054749 Final line search alpha, max atom move = 2.78704e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035292 | 0.035292 | 0.035292 | 0.0 | 66.89 Neigh | 0.011916 | 0.011916 | 0.011916 | 0.0 | 22.58 Comm | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.15 Other | | 0.003605 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 37448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37448 -234.25225 -234.25225 76.472482 7.5320417 63.925865 157.95954 -234.25225 0 37477 -234.25331 -234.25331 2.227577 4.1457053 -2.5775235 5.1145493 -234.25331 0 Loop time of 0.0480139 on 1 procs for 29 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 = -234.252248426 -234.253314469 -234.253314469 Force two-norm initial, final = 0.380909 0.0196742 Force max component initial, final = 0.346873 0.0112299 Final line search alpha, max atom move = 2.51787e-05 2.82754e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032715 | 0.032715 | 0.032715 | 0.0 | 68.14 Neigh | 0.010361 | 0.010361 | 0.010361 | 0.0 | 21.58 Comm | 0.001709 | 0.001709 | 0.001709 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003186 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 37477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37477 -234.24697 -234.24697 60.162369 24.435526 37.42449 118.62709 -234.24697 0 37496 -234.24741 -234.24741 1.2714756 2.4533939 6.2027187 -4.8416858 -234.24741 0 Loop time of 0.044112 on 1 procs for 19 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246973489 -234.247406329 -234.247406329 Force two-norm initial, final = 0.282366 0.0224029 Force max component initial, final = 0.260548 0.0136264 Final line search alpha, max atom move = 1.52588e-05 2.07923e-07 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028411 | 0.028411 | 0.028411 | 0.0 | 64.41 Neigh | 0.011093 | 0.011093 | 0.011093 | 0.0 | 25.15 Comm | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.10 Other | | 0.00295 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37496 -234.24403 -234.24403 42.176272 21.19854 29.246281 76.083996 -234.24403 0 37500 -234.24407 -234.24407 -11.744891 -42.230813 -40.95164 47.947779 -234.24407 0 37505 -234.24432 -234.24432 11.900591 9.147596 6.1357362 20.418442 -234.24432 0 Loop time of 0.025775 on 1 procs for 9 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244027492 -234.24431932 -234.24431932 Force two-norm initial, final = 0.189365 0.0562827 Force max component initial, final = 0.167131 0.0448514 Final line search alpha, max atom move = 2.5336e-06 1.13636e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017978 | 0.017978 | 0.017978 | 0.0 | 69.75 Neigh | 0.0051556 | 0.0051556 | 0.0051556 | 0.0 | 20.00 Comm | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 3.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.12 Other | | 0.001678 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 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 : 37505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37505 -234.24371 -234.24371 27.856633 15.677382 11.923758 55.968758 -234.24371 0 37506 -234.24371 -234.24371 27.856633 15.677382 11.923758 55.968758 -234.24371 0 Loop time of 0.0175889 on 1 procs for 1 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243714515 -234.243714515 -234.243714515 Force two-norm initial, final = 0.132646 0.132646 Force max component initial, final = 0.122954 0.122954 Final line search alpha, max atom move = 6.20506e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014647 | 0.014647 | 0.014647 | 0.0 | 83.27 Neigh | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 5.35 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001486 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 37506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37506 -234.24544 -234.24544 17.53484 7.438104 0.84564921 44.320767 -234.24544 0 37507 -234.24544 -234.24544 17.53484 7.438104 0.84564921 44.320767 -234.24544 0 Loop time of 0.0141299 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245442406 -234.245442406 -234.245442406 Force two-norm initial, final = 0.103833 0.103833 Force max component initial, final = 0.0973657 0.0973657 Final line search alpha, max atom move = 7.83581e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011981 | 0.011981 | 0.011981 | 0.0 | 84.79 Neigh | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 4.41 Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.001125 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 37507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37507 -234.24934 -234.24934 -13.467809 -7.8905823 -26.510448 -6.002396 -234.24934 0 37521 -234.24985 -234.24985 1.5670151 -1.1629401 -1.009441 6.8734263 -234.24985 0 Loop time of 0.0361469 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249336103 -234.249852557 -234.249852557 Force two-norm initial, final = 0.0847555 0.0218429 Force max component initial, final = 0.0582393 0.0150992 Final line search alpha, max atom move = 1.49231e-05 2.25327e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027071 | 0.027071 | 0.027071 | 0.0 | 74.89 Neigh | 0.0048957 | 0.0048957 | 0.0048957 | 0.0 | 13.54 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.14 Other | | 0.002975 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 37521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37521 -234.25615 -234.25615 -41.93739 -12.649868 -44.030686 -69.131618 -234.25615 0 37538 -234.2566 -234.2566 4.9805047 4.598677 2.5636006 7.7792365 -234.2566 0 Loop time of 0.037348 on 1 procs for 17 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256153288 -234.256598968 -234.256598968 Force two-norm initial, final = 0.189479 0.0218446 Force max component initial, final = 0.151865 0.0170893 Final line search alpha, max atom move = 1.78577e-05 3.05176e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025924 | 0.025924 | 0.025924 | 0.0 | 69.41 Neigh | 0.0074074 | 0.0074074 | 0.0074074 | 0.0 | 19.83 Comm | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002661 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 37538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37538 -234.26525 -234.26525 -44.459671 3.3007302 -54.837376 -81.842365 -234.26525 0 37556 -234.26573 -234.26573 8.3932705 8.3277529 11.947502 4.9045565 -234.26573 0 Loop time of 0.035085 on 1 procs for 18 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265248858 -234.265730676 -234.265730676 Force two-norm initial, final = 0.222271 0.0346661 Force max component initial, final = 0.179766 0.0262414 Final line search alpha, max atom move = 5.12759e-06 1.34555e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026433 | 0.026433 | 0.026433 | 0.0 | 75.34 Neigh | 0.0047269 | 0.0047269 | 0.0047269 | 0.0 | 13.47 Comm | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.11 Other | | 0.002755 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 37556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37556 -234.27615 -234.27615 -42.558441 17.546088 -57.063656 -88.157755 -234.27615 0 37567 -234.27658 -234.27658 7.8810967 1.8734792 8.2795925 13.490218 -234.27658 0 Loop time of 0.0323241 on 1 procs for 11 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276149935 -234.276584076 -234.276584076 Force two-norm initial, final = 0.238719 0.038853 Force max component initial, final = 0.193613 0.0296298 Final line search alpha, max atom move = 5.11053e-06 1.51424e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022893 | 0.022893 | 0.022893 | 0.0 | 70.82 Neigh | 0.0058742 | 0.0058742 | 0.0058742 | 0.0 | 18.17 Comm | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002433 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 37567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37567 -234.28723 -234.28723 -39.089013 21.284219 -67.319622 -71.231636 -234.28723 0 37578 -234.28787 -234.28787 7.1078859 4.3600479 7.2880509 9.6755588 -234.28787 0 Loop time of 0.0320809 on 1 procs for 11 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287234597 -234.287872124 -234.287872124 Force two-norm initial, final = 0.226519 0.0358068 Force max component initial, final = 0.15642 0.0212476 Final line search alpha, max atom move = 7.56307e-06 1.60697e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023729 | 0.023729 | 0.023729 | 0.0 | 73.96 Neigh | 0.0049195 | 0.0049195 | 0.0049195 | 0.0 | 15.33 Comm | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.12 Other | | 0.00236 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 37578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37578 -234.29675 -234.29675 -27.561899 39.915266 -69.725097 -52.875865 -234.29675 0 37589 -234.29724 -234.29724 14.884037 8.5629065 13.724809 22.364395 -234.29724 0 Loop time of 0.0291281 on 1 procs for 11 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.296750788 -234.297244303 -234.297244303 Force two-norm initial, final = 0.214823 0.0651956 Force max component initial, final = 0.153095 0.0491069 Final line search alpha, max atom move = 2.07678e-06 1.01984e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021714 | 0.021714 | 0.021714 | 0.0 | 74.55 Neigh | 0.004353 | 0.004353 | 0.004353 | 0.0 | 14.94 Comm | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002094 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 37589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37589 -234.3011 -234.3011 3.360568 68.640006 -58.390401 -0.16790147 -234.3011 0 37592 -234.30113 -234.30113 1.2666646 1.364157 0.31427053 2.1215663 -234.30113 0 Loop time of 0.018203 on 1 procs for 3 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301098232 -234.3011322 -234.3011322 Force two-norm initial, final = 0.198888 0.0210375 Force max component initial, final = 0.150696 0.00548771 Final line search alpha, max atom move = 1.52588e-05 8.37358e-08 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015248 | 0.015248 | 0.015248 | 0.0 | 83.77 Neigh | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 5.43 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.001449 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37592 -234.29628 -234.29628 19.274623 82.422237 -59.092167 34.493799 -234.29628 0 37600 -234.29644 -234.29644 23.582106 22.37488 11.953243 36.418196 -234.29644 0 37601 -234.29644 -234.29644 23.582106 22.37488 11.953243 36.418196 -234.29644 0 Loop time of 0.0277231 on 1 procs for 9 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.296276222 -234.296441185 -234.296441185 Force two-norm initial, final = 0.236745 0.0986047 Force max component initial, final = 0.180955 0.0799542 Final line search alpha, max atom move = 6.6024e-07 5.2789e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020593 | 0.020593 | 0.020593 | 0.0 | 74.28 Neigh | 0.0042293 | 0.0042293 | 0.0042293 | 0.0 | 15.26 Comm | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 3.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.001971 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 37601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37601 -234.28047 -234.28047 70.189714 112.47163 -32.684326 130.78184 -234.28047 0 37612 -234.28082 -234.28082 2.8499695 2.0412873 1.6536056 4.8550155 -234.28082 0 Loop time of 0.025563 on 1 procs for 11 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.280469817 -234.280817783 -234.280817783 Force two-norm initial, final = 0.387687 0.0166911 Force max component initial, final = 0.287125 0.0106581 Final line search alpha, max atom move = 2.88106e-05 3.07065e-07 Iterations, force evaluations = 11 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018362 | 0.018362 | 0.018362 | 0.0 | 71.83 Neigh | 0.0045729 | 0.0045729 | 0.0045729 | 0.0 | 17.89 Comm | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001732 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 37612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37612 -234.25281 -234.25281 73.032676 86.160717 -28.77115 161.70846 -234.25281 0 37634 -234.25408 -234.25408 7.3235878 -0.40452554 11.405621 10.969668 -234.25408 0 Loop time of 0.0426941 on 1 procs for 22 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252807293 -234.254078622 -234.254078622 Force two-norm initial, final = 0.415112 0.0367779 Force max component initial, final = 0.355078 0.0250559 Final line search alpha, max atom move = 5.16996e-06 1.29538e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029466 | 0.029466 | 0.029466 | 0.0 | 69.02 Neigh | 0.0087094 | 0.0087094 | 0.0087094 | 0.0 | 20.40 Comm | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002977 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 23 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 : 37634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37634 -234.21524 -234.21524 94.661993 65.931074 -5.7770617 223.83197 -234.21524 0 37699 -234.21844 -234.21844 -0.30199518 -2.1005701 -5.7576987 6.9522832 -234.21844 0 Loop time of 0.094594 on 1 procs for 65 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21523921 -234.218442791 -234.218442791 Force two-norm initial, final = 0.526064 0.0220503 Force max component initial, final = 0.491568 0.0152655 Final line search alpha, max atom move = 1.99912e-05 3.05176e-07 Iterations, force evaluations = 65 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066192 | 0.066192 | 0.066192 | 0.0 | 69.98 Neigh | 0.018095 | 0.018095 | 0.018095 | 0.0 | 19.13 Comm | 0.0032823 | 0.0032823 | 0.0032823 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.11 Other | | 0.006922 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 37699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37699 -234.1731 -234.1731 96.652685 41.318005 -10.269212 258.90926 -234.1731 0 37700 -234.1732 -234.1732 -101.88794 -129.33625 -161.70058 -14.626992 -234.1732 0 37728 -234.17648 -234.17648 25.465215 35.03819 16.633637 24.723818 -234.17648 0 Loop time of 0.0588539 on 1 procs for 29 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.173096973 -234.176478272 -234.176478272 Force two-norm initial, final = 0.591318 0.1019 Force max component initial, final = 0.568742 0.0769996 Final line search alpha, max atom move = 6.23775e-07 4.80304e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038836 | 0.038836 | 0.038836 | 0.0 | 65.99 Neigh | 0.013699 | 0.013699 | 0.013699 | 0.0 | 23.28 Comm | 0.0021439 | 0.0021439 | 0.0021439 | 0.0 | 3.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.004104 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 30 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 : 37728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37728 -234.1276 -234.1276 126.36999 56.417166 21.466315 301.22649 -234.1276 0 37772 -234.13198 -234.13198 5.5719069 14.679456 -10.208277 12.244542 -234.13198 0 Loop time of 0.0805471 on 1 procs for 44 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127600565 -234.131984422 -234.131984422 Force two-norm initial, final = 0.688535 0.0497963 Force max component initial, final = 0.661836 0.0322702 Final line search alpha, max atom move = 4.72844e-06 1.52588e-07 Iterations, force evaluations = 44 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053466 | 0.053466 | 0.053466 | 0.0 | 66.38 Neigh | 0.018462 | 0.018462 | 0.018462 | 0.0 | 22.92 Comm | 0.0028863 | 0.0028863 | 0.0028863 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.09 Other | | 0.005662 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37772 -234.08308 -234.08308 104.88397 17.866357 0.87681775 295.90875 -234.08308 0 37800 -234.08734 -234.08734 -8.3807208 -2.4787923 -29.663428 7.0000583 -234.08734 0 37812 -234.08804 -234.08804 15.071171 22.367546 12.390972 10.454997 -234.08804 0 Loop time of 0.0663321 on 1 procs for 40 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.083076114 -234.088040125 -234.088040125 Force two-norm initial, final = 0.667454 0.0623224 Force max component initial, final = 0.650368 0.0491871 Final line search alpha, max atom move = 2.83874e-06 1.39629e-07 Iterations, force evaluations = 40 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043165 | 0.043165 | 0.043165 | 0.0 | 65.07 Neigh | 0.016475 | 0.016475 | 0.016475 | 0.0 | 24.84 Comm | 0.0024524 | 0.0024524 | 0.0024524 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.06 Other | | 0.004184 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 41 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 : 37812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37812 -234.04194 -234.04194 107.04259 12.422296 25.521179 283.1843 -234.04194 0 37897 -234.04751 -234.04751 10.183798 8.6733073 15.270794 6.6072934 -234.04751 0 Loop time of 0.140296 on 1 procs for 85 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.041943453 -234.047512414 -234.047512414 Force two-norm initial, final = 0.639739 0.0429818 Force max component initial, final = 0.622575 0.0335826 Final line search alpha, max atom move = 4.54366e-06 1.52588e-07 Iterations, force evaluations = 85 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089002 | 0.089002 | 0.089002 | 0.0 | 63.44 Neigh | 0.036752 | 0.036752 | 0.036752 | 0.0 | 26.20 Comm | 0.0052629 | 0.0052629 | 0.0052629 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.08 Other | | 0.009164 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 90 Dangerous builds = 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 : 37897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37897 -234.00637 -234.00637 89.932466 -7.5796518 25.78802 251.58903 -234.00637 0 37900 -234.00655 -234.00655 44.100226 44.969322 48.047355 39.284 -234.00655 0 37941 -234.00922 -234.00922 2.7584494 2.327569 2.3877162 3.5600629 -234.00922 0 Loop time of 0.0892241 on 1 procs for 44 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.006365356 -234.009220272 -234.009220272 Force two-norm initial, final = 0.56882 0.0156031 Force max component initial, final = 0.553281 0.0078274 Final line search alpha, max atom move = 3.05176e-05 2.38873e-07 Iterations, force evaluations = 44 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058114 | 0.058114 | 0.058114 | 0.0 | 65.13 Neigh | 0.021566 | 0.021566 | 0.021566 | 0.0 | 24.17 Comm | 0.003238 | 0.003238 | 0.003238 | 0.0 | 3.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Other | | 0.006219 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37941 -234.01361 -234.01361 -7.9191116 -3.4802491 2.846199 -23.123285 -234.01361 0 37956 -234.01367 -234.01367 3.3609225 -4.3549263 7.4683895 6.9693042 -234.01367 0 Loop time of 0.044286 on 1 procs for 15 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013609827 -234.01366912 -234.01366912 Force two-norm initial, final = 0.0545801 0.026408 Force max component initial, final = 0.0508652 0.016428 Final line search alpha, max atom move = 9.28829e-06 1.52588e-07 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03094 | 0.03094 | 0.03094 | 0.0 | 69.86 Neigh | 0.0085001 | 0.0085001 | 0.0085001 | 0.0 | 19.19 Comm | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.11 Other | | 0.003295 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 18 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 : 37956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37956 -233.97634 -233.97634 71.052847 -23.050244 14.786107 221.42268 -233.97634 0 38000 -233.97891 -233.97891 -2.9370156 -28.983187 -22.210503 42.382643 -233.97891 0 38050 -233.97937 -233.97937 5.3356242 7.2747364 1.5843763 7.1477601 -233.97937 0 Loop time of 0.141178 on 1 procs for 94 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.976339168 -233.979367902 -233.979367902 Force two-norm initial, final = 0.501397 0.0247682 Force max component initial, final = 0.487056 0.0160091 Final line search alpha, max atom move = 1.47787e-05 2.36595e-07 Iterations, force evaluations = 94 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090732 | 0.090732 | 0.090732 | 0.0 | 64.27 Neigh | 0.035887 | 0.035887 | 0.035887 | 0.0 | 25.42 Comm | 0.005265 | 0.005265 | 0.005265 | 0.0 | 3.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.09 Other | | 0.009152 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 84 Dangerous builds = 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 : 38050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38050 -233.94701 -233.94701 58.940561 -13.221255 4.9799762 185.06296 -233.94701 0 38093 -233.94834 -233.94834 3.2904045 3.6856788 5.8553415 0.33019308 -233.94834 0 Loop time of 0.078222 on 1 procs for 43 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.947011002 -233.948339292 -233.948339292 Force two-norm initial, final = 0.415593 0.0266668 Force max component initial, final = 0.407166 0.0128855 Final line search alpha, max atom move = 1.18418e-05 1.52588e-07 Iterations, force evaluations = 43 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050603 | 0.050603 | 0.050603 | 0.0 | 64.69 Neigh | 0.019426 | 0.019426 | 0.019426 | 0.0 | 24.83 Comm | 0.002897 | 0.002897 | 0.002897 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.09 Other | | 0.005226 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 38093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38093 -233.9205 -233.9205 42.746203 -22.550631 7.0412677 143.74797 -233.9205 0 38100 -233.92096 -233.92096 -53.940508 10.62635 -148.8008 -23.647071 -233.92096 0 38149 -233.92157 -233.92157 -0.44437651 -4.1971027 -3.8083101 6.6722832 -233.92157 0 Loop time of 0.088876 on 1 procs for 56 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.920501273 -233.921565952 -233.921565952 Force two-norm initial, final = 0.325013 0.0207879 Force max component initial, final = 0.316326 0.0146808 Final line search alpha, max atom move = 2.70361e-05 3.96913e-07 Iterations, force evaluations = 56 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05851 | 0.05851 | 0.05851 | 0.0 | 65.83 Neigh | 0.021081 | 0.021081 | 0.021081 | 0.0 | 23.72 Comm | 0.0033019 | 0.0033019 | 0.0033019 | 0.0 | 3.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.07 Other | | 0.005901 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 56 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 : 38149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38149 -233.89827 -233.89827 27.304672 -34.392071 -3.1837163 119.4898 -233.89827 0 38200 -233.8992 -233.8992 2.1460027 8.127046 -8.6043838 6.915346 -233.8992 0 38204 -233.8992 -233.8992 6.7564368 7.5506208 6.2406981 6.4779916 -233.8992 0 Loop time of 0.083523 on 1 procs for 55 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.898271123 -233.899202215 -233.899202215 Force two-norm initial, final = 0.27857 0.028421 Force max component initial, final = 0.262981 0.0166219 Final line search alpha, max atom move = 1.14753e-05 1.90742e-07 Iterations, force evaluations = 55 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060776 | 0.060776 | 0.060776 | 0.0 | 72.77 Neigh | 0.013529 | 0.013529 | 0.013529 | 0.0 | 16.20 Comm | 0.0027955 | 0.0027955 | 0.0027955 | 0.0 | 3.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.10 Other | | 0.00631 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 38204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38204 -233.88135 -233.88135 25.686222 -19.841465 6.9726143 89.927516 -233.88135 0 38244 -233.88178 -233.88178 5.018732 -2.7835423 7.6859408 10.153797 -233.88178 0 Loop time of 0.0693729 on 1 procs for 40 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.881351064 -233.881779574 -233.881779574 Force two-norm initial, final = 0.20764 0.0299173 Force max component initial, final = 0.197936 0.0223474 Final line search alpha, max atom move = 6.87007e-06 1.53528e-07 Iterations, force evaluations = 40 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044994 | 0.044994 | 0.044994 | 0.0 | 64.86 Neigh | 0.017306 | 0.017306 | 0.017306 | 0.0 | 24.95 Comm | 0.0025473 | 0.0025473 | 0.0025473 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.004467 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 44 Dangerous builds = 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 : 38244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38244 -233.87012 -233.87012 16.89054 -21.591157 8.2780298 63.984748 -233.87012 0 38254 -233.87021 -233.87021 8.7686227 14.402244 4.3299288 7.5736955 -233.87021 0 Loop time of 0.0263488 on 1 procs for 10 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.870118411 -233.870209295 -233.870209295 Force two-norm initial, final = 0.151222 0.0388056 Force max component initial, final = 0.140846 0.0317083 Final line search alpha, max atom move = 4.81224e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020039 | 0.020039 | 0.020039 | 0.0 | 76.05 Neigh | 0.0035994 | 0.0035994 | 0.0035994 | 0.0 | 13.66 Comm | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.001869 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38254 -233.86535 -233.86535 13.693053 7.0781371 4.0323609 29.96866 -233.86535 0 38255 -233.86535 -233.86535 13.693053 7.0781371 4.0323609 29.96866 -233.86535 0 Loop time of 0.0142691 on 1 procs for 1 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.865348265 -233.865348265 -233.865348265 Force two-norm initial, final = 0.0693944 0.0693944 Force max component initial, final = 0.0659706 0.0659706 Final line search alpha, max atom move = 2.31297e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011732 | 0.011732 | 0.011732 | 0.0 | 82.22 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 6.81 Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001095 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 38255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38255 -233.86758 -233.86758 11.525741 12.294834 2.4414448 19.840945 -233.86758 0 38256 -233.86758 -233.86758 11.525741 12.294834 2.4414448 19.840945 -233.86758 0 Loop time of 0.016943 on 1 procs for 1 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.867577414 -233.867577414 -233.867577414 Force two-norm initial, final = 0.0527648 0.0527648 Force max component initial, final = 0.0436763 0.0436763 Final line search alpha, max atom move = 3.49361e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014422 | 0.014422 | 0.014422 | 0.0 | 85.12 Neigh | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 3.72 Comm | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001418 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 38256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38256 -233.87664 -233.87664 2.3352534 29.107949 -0.26189582 -21.840293 -233.87664 0 38265 -233.8767 -233.8767 -1.521009 -2.1906284 -2.5595265 0.18712785 -233.8767 0 Loop time of 0.029592 on 1 procs for 9 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.876639154 -233.876702222 -233.876702222 Force two-norm initial, final = 0.0825039 0.0109804 Force max component initial, final = 0.0640759 0.0056345 Final line search alpha, max atom move = 6.10352e-05 3.43902e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02042 | 0.02042 | 0.02042 | 0.0 | 69.00 Neigh | 0.006058 | 0.006058 | 0.006058 | 0.0 | 20.47 Comm | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002075 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 38265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38265 -233.89183 -233.89183 -17.61576 23.587445 -5.7052969 -70.729428 -233.89183 0 38274 -233.89197 -233.89197 3.5620033 2.27434 -4.5153773 12.927047 -233.89197 0 Loop time of 0.0235109 on 1 procs for 9 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.891825074 -233.8919749 -233.8919749 Force two-norm initial, final = 0.166895 0.0322413 Force max component initial, final = 0.155697 0.02846 Final line search alpha, max atom move = 1.17669e-05 3.34887e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017241 | 0.017241 | 0.017241 | 0.0 | 73.33 Neigh | 0.0039451 | 0.0039451 | 0.0039451 | 0.0 | 16.78 Comm | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001535 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 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 : 38274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38274 -233.91206 -233.91206 -20.021098 31.808123 -7.6133852 -84.258034 -233.91206 0 38294 -233.91251 -233.91251 -2.1189531 -2.1160895 -1.857829 -2.3829409 -233.91251 0 Loop time of 0.03811 on 1 procs for 20 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.91206436 -233.912505487 -233.912505487 Force two-norm initial, final = 0.203202 0.0131707 Force max component initial, final = 0.185465 0.00524577 Final line search alpha, max atom move = 6.10352e-05 3.20176e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025195 | 0.025195 | 0.025195 | 0.0 | 66.11 Neigh | 0.0092444 | 0.0092444 | 0.0092444 | 0.0 | 24.26 Comm | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002283 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 26 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 : 38294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38294 -233.93665 -233.93665 -35.175031 25.058861 -4.7843148 -125.79964 -233.93665 0 38300 -233.93709 -233.93709 54.584989 38.427083 15.350589 109.97729 -233.93709 0 38305 -233.93717 -233.93717 6.585663 3.2105092 4.1573688 12.389111 -233.93717 0 Loop time of 0.030591 on 1 procs for 11 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.936653362 -233.937166763 -233.937166763 Force two-norm initial, final = 0.287841 0.0355999 Force max component initial, final = 0.276883 0.0272734 Final line search alpha, max atom move = 9.04752e-06 2.46757e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021255 | 0.021255 | 0.021255 | 0.0 | 69.48 Neigh | 0.006207 | 0.006207 | 0.006207 | 0.0 | 20.29 Comm | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 3.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002039 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 18 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 : 38305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38305 -233.96416 -233.96416 -37.663756 22.996472 0.45617691 -136.44392 -233.96416 0 38339 -233.96594 -233.96594 -4.4070697 -5.2457899 -5.3144409 -2.6609782 -233.96594 0 Loop time of 0.0690889 on 1 procs for 34 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.964163317 -233.96594149 -233.96594149 Force two-norm initial, final = 0.314193 0.0252135 Force max component initial, final = 0.300272 0.0116938 Final line search alpha, max atom move = 1.52588e-05 1.78433e-07 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044736 | 0.044736 | 0.044736 | 0.0 | 64.75 Neigh | 0.017265 | 0.017265 | 0.017265 | 0.0 | 24.99 Comm | 0.0024984 | 0.0024984 | 0.0024984 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.004531 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 39 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38339 -233.99653 -233.99653 -62.179777 9.3764719 -11.68349 -184.23231 -233.99653 0 38400 -233.99866 -233.99866 -19.295897 -3.2784637 -9.49647 -45.112757 -233.99866 0 38425 -233.99876 -233.99876 8.5829826 11.702201 5.2975605 8.7491863 -233.99876 0 Loop time of 0.133562 on 1 procs for 86 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.996528451 -233.998755094 -233.998755094 Force two-norm initial, final = 0.414407 0.0345215 Force max component initial, final = 0.405376 0.0257387 Final line search alpha, max atom move = 7.59363e-06 1.9545e-07 Iterations, force evaluations = 86 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087366 | 0.087366 | 0.087366 | 0.0 | 65.41 Neigh | 0.032529 | 0.032529 | 0.032529 | 0.0 | 24.36 Comm | 0.0047863 | 0.0047863 | 0.0047863 | 0.0 | 3.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.09 Other | | 0.008745 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 76 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 : 38425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38425 -234.03248 -234.03248 -60.930109 24.414339 -4.541826 -202.66284 -234.03248 0 38500 -234.03506 -234.03506 -19.067438 0.67061025 -39.135877 -18.737048 -234.03506 0 38517 -234.03509 -234.03509 1.2871 1.4940277 5.2433739 -2.8761015 -234.03509 0 Loop time of 0.134474 on 1 procs for 92 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.032476269 -234.035091054 -234.035091054 Force two-norm initial, final = 0.459096 0.0174856 Force max component initial, final = 0.445819 0.0115318 Final line search alpha, max atom move = 3.05176e-05 3.51923e-07 Iterations, force evaluations = 92 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093201 | 0.093201 | 0.093201 | 0.0 | 69.31 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 20.21 Comm | 0.0046225 | 0.0046225 | 0.0046225 | 0.0 | 3.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.10 Other | | 0.009318 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 38517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38517 -234.07131 -234.07131 -78.684551 9.7094451 -7.5830811 -238.18002 -234.07131 0 38540 -234.07411 -234.07411 3.675328 13.751473 8.5182632 -11.243752 -234.07411 0 Loop time of 0.043911 on 1 procs for 23 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.071310346 -234.074107244 -234.074107244 Force two-norm initial, final = 0.537209 0.0508899 Force max component initial, final = 0.523825 0.030228 Final line search alpha, max atom move = 2.52395e-06 7.62939e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030469 | 0.030469 | 0.030469 | 0.0 | 69.39 Neigh | 0.0091887 | 0.0091887 | 0.0091887 | 0.0 | 20.93 Comm | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.002749 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 38540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38540 -234.11152 -234.11152 -84.545122 10.752399 -4.656641 -259.73112 -234.11152 0 38600 -234.1174 -234.1174 -7.57705 -7.3892513 -3.9180701 -11.423829 -234.1174 0 38603 -234.11741 -234.11741 5.7213046 4.4756405 1.2007914 11.487482 -234.11741 0 Loop time of 0.095865 on 1 procs for 63 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.111515455 -234.117409884 -234.117409884 Force two-norm initial, final = 0.583086 0.0299915 Force max component initial, final = 0.571057 0.0252659 Final line search alpha, max atom move = 1.32623e-05 3.35084e-07 Iterations, force evaluations = 63 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064637 | 0.064637 | 0.064637 | 0.0 | 67.43 Neigh | 0.021182 | 0.021182 | 0.021182 | 0.0 | 22.10 Comm | 0.0034668 | 0.0034668 | 0.0034668 | 0.0 | 3.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.08 Other | | 0.006477 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 38603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38603 -234.15676 -234.15676 -90.421263 -14.822258 -8.5864424 -247.85509 -234.15676 0 38642 -234.16141 -234.16141 4.0122644 1.7719984 8.1338518 2.1309431 -234.16141 0 Loop time of 0.0676069 on 1 procs for 39 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 = -234.15675677 -234.161413076 -234.161413076 Force two-norm initial, final = 0.560125 0.0262191 Force max component initial, final = 0.544762 0.0178714 Final line search alpha, max atom move = 1.70762e-05 3.05176e-07 Iterations, force evaluations = 39 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048603 | 0.048603 | 0.048603 | 0.0 | 71.89 Neigh | 0.011619 | 0.011619 | 0.011619 | 0.0 | 17.19 Comm | 0.0022902 | 0.0022902 | 0.0022902 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.10 Other | | 0.005025 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 38642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38642 -234.20027 -234.20027 -94.237492 -37.452902 5.8060212 -251.06559 -234.20027 0 38700 -234.20523 -234.20523 11.720964 63.909568 -74.476762 45.730086 -234.20523 0 38710 -234.20566 -234.20566 10.05733 6.1465411 9.6793731 14.346075 -234.20566 0 Loop time of 0.106351 on 1 procs for 68 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.200266262 -234.20565798 -234.20565798 Force two-norm initial, final = 0.570251 0.0426969 Force max component initial, final = 0.55164 0.0315314 Final line search alpha, max atom move = 6.30836e-06 1.98912e-07 Iterations, force evaluations = 68 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068882 | 0.068882 | 0.068882 | 0.0 | 64.77 Neigh | 0.026533 | 0.026533 | 0.026533 | 0.0 | 24.95 Comm | 0.0038593 | 0.0038593 | 0.0038593 | 0.0 | 3.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.08 Other | | 0.006967 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 38710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38710 -234.24118 -234.24118 -83.817267 -54.370387 18.710312 -215.79173 -234.24118 0 38800 -234.24519 -234.24519 4.6885573 9.3908174 9.2560356 -4.5811813 -234.24519 0 38812 -234.24521 -234.24521 5.2827603 7.9167964 -1.4327022 9.3641866 -234.24521 0 Loop time of 0.163669 on 1 procs for 102 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 = -234.241180168 -234.245212364 -234.245212364 Force two-norm initial, final = 0.503575 0.0293717 Force max component initial, final = 0.473982 0.0205743 Final line search alpha, max atom move = 7.41644e-06 1.52588e-07 Iterations, force evaluations = 102 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10285 | 0.10285 | 0.10285 | 0.0 | 62.84 Neigh | 0.043605 | 0.043605 | 0.043605 | 0.0 | 26.64 Comm | 0.0061512 | 0.0061512 | 0.0061512 | 0.0 | 3.76 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.08 Other | | 0.01092 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 38812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38812 -234.274 -234.274 -76.094838 -71.729327 21.88145 -178.43664 -234.274 0 38870 -234.27608 -234.27608 17.561741 25.863157 17.478655 9.3434109 -234.27608 0 Loop time of 0.092154 on 1 procs for 58 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273999149 -234.276075527 -234.276075527 Force two-norm initial, final = 0.434424 0.0722235 Force max component initial, final = 0.391831 0.056784 Final line search alpha, max atom move = 1.45582e-06 8.26675e-08 Iterations, force evaluations = 58 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062061 | 0.062061 | 0.062061 | 0.0 | 67.35 Neigh | 0.020695 | 0.020695 | 0.020695 | 0.0 | 22.46 Comm | 0.0032887 | 0.0032887 | 0.0032887 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.09 Other | | 0.006029 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 38870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38870 -234.29481 -234.29481 -41.564065 -64.482016 57.419259 -117.62944 -234.29481 0 38888 -234.29568 -234.29568 6.9154651 3.558496 4.8194554 12.368444 -234.29568 0 Loop time of 0.041532 on 1 procs for 18 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.294806249 -234.295678447 -234.295678447 Force two-norm initial, final = 0.325985 0.0375658 Force max component initial, final = 0.258242 0.0271588 Final line search alpha, max atom move = 5.10838e-06 1.38738e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029748 | 0.029748 | 0.029748 | 0.0 | 71.63 Neigh | 0.007304 | 0.007304 | 0.007304 | 0.0 | 17.59 Comm | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.003047 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 18 Dangerous builds = 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 : 38888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38888 -234.30288 -234.30288 -22.563434 -84.246043 61.159492 -44.603752 -234.30288 0 38900 -234.30324 -234.30324 -6.547684 -4.626749 -6.8737831 -8.1425199 -234.30324 0 38914 -234.30346 -234.30346 2.9774876 3.7756118 7.5812639 -2.424413 -234.30346 0 Loop time of 0.0643699 on 1 procs for 26 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.302882345 -234.30345697 -234.30345697 Force two-norm initial, final = 0.25263 0.0280311 Force max component initial, final = 0.18493 0.0166355 Final line search alpha, max atom move = 9.17242e-06 1.52588e-07 Iterations, force evaluations = 26 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051035 | 0.051035 | 0.051035 | 0.0 | 79.28 Neigh | 0.005851 | 0.005851 | 0.005851 | 0.0 | 9.09 Comm | 0.0019593 | 0.0019593 | 0.0019593 | 0.0 | 3.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.10 Other | | 0.00544 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 38914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38914 -234.30035 -234.30035 6.0390218 -71.182303 80.438636 8.8607321 -234.30035 0 38919 -234.30042 -234.30042 11.276604 7.5371047 13.840251 12.452457 -234.30042 0 Loop time of 0.0246301 on 1 procs for 5 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30035079 -234.300418529 -234.300418529 Force two-norm initial, final = 0.237867 0.0503451 Force max component initial, final = 0.176562 0.030369 Final line search alpha, max atom move = 2.51223e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020705 | 0.020705 | 0.020705 | 0.0 | 84.06 Neigh | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 3.89 Comm | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.002193 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 38919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38919 -234.28966 -234.28966 44.041109 -45.652718 96.546143 81.229901 -234.28966 0 38929 -234.29015 -234.29015 30.298023 8.6146193 38.335939 43.94351 -234.29015 0 Loop time of 0.031235 on 1 procs for 10 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289657678 -234.290154134 -234.290154134 Force two-norm initial, final = 0.299501 0.130639 Force max component initial, final = 0.211915 0.0964492 Final line search alpha, max atom move = 3.95514e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024246 | 0.024246 | 0.024246 | 0.0 | 77.63 Neigh | 0.0034428 | 0.0034428 | 0.0034428 | 0.0 | 11.02 Comm | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002516 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 9 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 : 38929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38929 -234.27584 -234.27584 84.016589 -22.94346 122.35216 152.64106 -234.27584 0 38949 -234.27643 -234.27643 5.2100331 0.75718058 6.3494593 8.5234594 -234.27643 0 Loop time of 0.0555089 on 1 procs for 20 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275840129 -234.27643001 -234.27643001 Force two-norm initial, final = 0.434909 0.0280127 Force max component initial, final = 0.335052 0.0187075 Final line search alpha, max atom move = 8.1565e-06 1.52588e-07 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036857 | 0.036857 | 0.036857 | 0.0 | 66.40 Neigh | 0.012531 | 0.012531 | 0.012531 | 0.0 | 22.58 Comm | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.004043 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 38949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38949 -234.26144 -234.26144 70.093864 -15.721764 85.995288 140.00807 -234.26144 0 38985 -234.26257 -234.26257 0.82440261 4.6442131 -3.3107449 1.1397396 -234.26257 0 Loop time of 0.0699549 on 1 procs for 36 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261437644 -234.262566464 -234.262566464 Force two-norm initial, final = 0.369575 0.0143879 Force max component initial, final = 0.307377 0.0102001 Final line search alpha, max atom move = 3.05176e-05 3.11282e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044855 | 0.044855 | 0.044855 | 0.0 | 64.12 Neigh | 0.017493 | 0.017493 | 0.017493 | 0.0 | 25.01 Comm | 0.0027177 | 0.0027177 | 0.0027177 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.004828 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 38 Dangerous builds = 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 : 38985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38985 -234.24971 -234.24971 68.750568 2.4133085 65.007192 138.8312 -234.24971 0 39000 -234.25044 -234.25044 42.249866 57.382728 28.414608 40.952262 -234.25044 0 39019 -234.2506 -234.2506 10.184868 15.360314 6.4805511 8.7137386 -234.2506 0 Loop time of 0.0556979 on 1 procs for 34 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249709097 -234.250602792 -234.250602792 Force two-norm initial, final = 0.342511 0.0419191 Force max component initial, final = 0.304844 0.0337381 Final line search alpha, max atom move = 4.52271e-06 1.52588e-07 Iterations, force evaluations = 34 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037775 | 0.037775 | 0.037775 | 0.0 | 67.82 Neigh | 0.012121 | 0.012121 | 0.012121 | 0.0 | 21.76 Comm | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 3.65 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.0037 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 30 Dangerous builds = 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 : 39019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39019 -234.24097 -234.24097 75.709859 26.631972 60.362905 140.1347 -234.24097 0 39036 -234.24154 -234.24154 33.305204 44.387719 26.705465 28.822426 -234.24154 0 Loop time of 0.039916 on 1 procs for 17 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 = -234.240970817 -234.241543916 -234.241543916 Force two-norm initial, final = 0.34431 0.130821 Force max component initial, final = 0.307751 0.0975041 Final line search alpha, max atom move = 3.91235e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027931 | 0.027931 | 0.027931 | 0.0 | 69.98 Neigh | 0.0076451 | 0.0076451 | 0.0076451 | 0.0 | 19.15 Comm | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.002916 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 39036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39036 -234.23512 -234.23512 90.418726 64.356601 65.107916 141.79166 -234.23512 0 39058 -234.23582 -234.23582 -3.6045743 -5.3433754 -8.1031963 2.6328488 -234.23582 0 Loop time of 0.0504999 on 1 procs for 22 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235122264 -234.235816997 -234.235816997 Force two-norm initial, final = 0.374096 0.0272498 Force max component initial, final = 0.311423 0.0178021 Final line search alpha, max atom move = 9.16833e-06 1.63215e-07 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034086 | 0.034086 | 0.034086 | 0.0 | 67.50 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 21.88 Comm | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.003522 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 26 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 : 39058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39058 -234.23263 -234.23263 36.029579 12.912289 13.693947 81.482503 -234.23263 0 39077 -234.23318 -234.23318 15.846386 17.676924 20.540735 9.3214979 -234.23318 0 Loop time of 0.0476429 on 1 procs for 19 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23262558 -234.233182867 -234.233182867 Force two-norm initial, final = 0.187707 0.0669837 Force max component initial, final = 0.179003 0.0451318 Final line search alpha, max atom move = 1.6206e-06 7.31404e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031651 | 0.031651 | 0.031651 | 0.0 | 66.43 Neigh | 0.010911 | 0.010911 | 0.010911 | 0.0 | 22.90 Comm | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.10 Other | | 0.003281 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 39077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39077 -234.23274 -234.23274 30.452115 23.672016 25.62409 42.060241 -234.23274 0 39079 -234.23274 -234.23274 12.068512 6.136396 7.8759367 22.193204 -234.23274 0 Loop time of 0.0189719 on 1 procs for 2 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.232738646 -234.232739577 -234.232739577 Force two-norm initial, final = 0.123171 0.060143 Force max component initial, final = 0.0924042 0.0487584 Final line search alpha, max atom move = 3.12947e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015549 | 0.015549 | 0.015549 | 0.0 | 81.96 Neigh | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 6.80 Comm | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001552 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 39079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39079 -234.23464 -234.23464 0.58888787 -2.3791264 -3.5550559 7.7008459 -234.23464 0 39080 -234.23464 -234.23464 0.58888787 -2.3791264 -3.5550559 7.7008459 -234.23464 0 Loop time of 0.017175 on 1 procs for 1 steps with 116 atoms 116.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234639476 -234.234639476 -234.234639476 Force two-norm initial, final = 0.0259761 0.0259761 Force max component initial, final = 0.0169191 0.0169191 Final line search alpha, max atom move = 1.80374e-05 3.05176e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014227 | 0.014227 | 0.014227 | 0.0 | 82.84 Neigh | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 5.54 Comm | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.00147 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 39080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39080 -234.23877 -234.23877 -31.032056 -17.382683 -30.67131 -45.042175 -234.23877 0 39090 -234.23895 -234.23895 4.5821299 9.1899141 3.6981842 0.85829134 -234.23895 0 Loop time of 0.0238051 on 1 procs for 10 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238767086 -234.238953624 -234.238953624 Force two-norm initial, final = 0.129423 0.025424 Force max component initial, final = 0.0989594 0.0201893 Final line search alpha, max atom move = 1.51157e-05 3.05176e-07 Iterations, force evaluations = 10 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018423 | 0.018423 | 0.018423 | 0.0 | 77.39 Neigh | 0.0026708 | 0.0026708 | 0.0026708 | 0.0 | 11.22 Comm | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.001921 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39090 -234.24556 -234.24556 -38.944398 -1.4871104 -38.235877 -77.110208 -234.24556 0 39100 -234.24586 -234.24586 1.8621591 -0.95397698 12.065453 -5.5249982 -234.24586 0 39104 -234.24587 -234.24587 3.1404258 6.5525739 -8.2468852 11.115589 -234.24587 0 Loop time of 0.0308208 on 1 procs for 14 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245562504 -234.245865038 -234.245865038 Force two-norm initial, final = 0.193417 0.0362116 Force max component initial, final = 0.169399 0.0244212 Final line search alpha, max atom move = 6.25414e-06 1.52733e-07 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022946 | 0.022946 | 0.022946 | 0.0 | 74.45 Neigh | 0.0046294 | 0.0046294 | 0.0046294 | 0.0 | 15.02 Comm | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 3.43 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.11 Other | | 0.002136 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39104 -234.25482 -234.25482 -45.682681 6.0621539 -63.11975 -79.990447 -234.25482 0 39116 -234.25539 -234.25539 5.4623627 2.8636589 0.28975253 13.233677 -234.25539 0 Loop time of 0.0339589 on 1 procs for 12 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254822009 -234.25538786 -234.25538786 Force two-norm initial, final = 0.230872 0.0351474 Force max component initial, final = 0.175708 0.0290707 Final line search alpha, max atom move = 5.24886e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025073 | 0.025073 | 0.025073 | 0.0 | 73.83 Neigh | 0.0050862 | 0.0050862 | 0.0050862 | 0.0 | 14.98 Comm | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.12 Other | | 0.002623 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 39116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39116 -234.26629 -234.26629 -44.481265 12.893592 -64.959838 -81.377549 -234.26629 0 39128 -234.26703 -234.26703 3.3234745 -2.1113553 2.3862979 9.6954808 -234.26703 0 Loop time of 0.0323842 on 1 procs for 12 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266291474 -234.267027847 -234.267027847 Force two-norm initial, final = 0.237746 0.0318901 Force max component initial, final = 0.178733 0.0212957 Final line search alpha, max atom move = 7.1652e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023642 | 0.023642 | 0.023642 | 0.0 | 73.01 Neigh | 0.0052092 | 0.0052092 | 0.0052092 | 0.0 | 16.09 Comm | 0.001066 | 0.001066 | 0.001066 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.00244 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 39128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39128 -234.27874 -234.27874 -43.083564 18.56662 -69.495342 -78.32197 -234.27874 0 39139 -234.27943 -234.27943 6.6257203 1.4381207 6.9347953 11.504245 -234.27943 0 Loop time of 0.0292759 on 1 procs for 11 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.278735965 -234.279430136 -234.279430136 Force two-norm initial, final = 0.239212 0.0381728 Force max component initial, final = 0.172001 0.0252652 Final line search alpha, max atom move = 6.83056e-06 1.72576e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022517 | 0.022517 | 0.022517 | 0.0 | 76.91 Neigh | 0.0034974 | 0.0034974 | 0.0034974 | 0.0 | 11.95 Comm | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002266 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 39139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39139 -234.28967 -234.28967 -27.658223 38.059848 -66.065624 -54.968893 -234.28967 0 39149 -234.29019 -234.29019 1.8444736 -18.485484 4.1801464 19.838759 -234.29019 0 Loop time of 0.0304461 on 1 procs for 10 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289668981 -234.290185053 -234.290185053 Force two-norm initial, final = 0.210107 0.0647568 Force max component initial, final = 0.145067 0.043566 Final line search alpha, max atom move = 1.817e-06 7.91595e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023716 | 0.023716 | 0.023716 | 0.0 | 77.90 Neigh | 0.0034928 | 0.0034928 | 0.0034928 | 0.0 | 11.47 Comm | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002289 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 39149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39149 -234.29565 -234.29565 -10.531708 40.728955 -64.226222 -8.0978581 -234.29565 0 39155 -234.29568 -234.29568 7.668181 4.8585252 10.488939 7.6570784 -234.29568 0 Loop time of 0.0275068 on 1 procs for 6 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295652141 -234.295677721 -234.295677721 Force two-norm initial, final = 0.169245 0.0370035 Force max component initial, final = 0.141017 0.023035 Final line search alpha, max atom move = 5.31841e-06 1.2251e-07 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023572 | 0.023572 | 0.023572 | 0.0 | 85.70 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 2.64 Comm | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.12 Other | | 0.002423 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39155 -234.29264 -234.29264 23.092261 82.617935 -46.382434 33.041282 -234.29264 0 39165 -234.2928 -234.2928 0.02567521 3.6481209 0.4102338 -3.9813291 -234.2928 0 Loop time of 0.028985 on 1 procs for 10 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.292641812 -234.292799241 -234.292799241 Force two-norm initial, final = 0.221529 0.0217916 Force max component initial, final = 0.181391 0.00874109 Final line search alpha, max atom move = 1.52588e-05 1.33379e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021862 | 0.021862 | 0.021862 | 0.0 | 75.42 Neigh | 0.0039682 | 0.0039682 | 0.0039682 | 0.0 | 13.69 Comm | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002204 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 39165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39165 -234.27875 -234.27875 42.999771 89.447047 -42.81115 82.363415 -234.27875 0 39200 -234.27902 -234.27902 2.9029614 4.3150826 6.6823166 -2.2885149 -234.27902 0 39205 -234.27902 -234.27902 1.7407001 3.5322303 -0.24325295 1.9331229 -234.27902 0 Loop time of 0.0647449 on 1 procs for 40 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.278750644 -234.27902292 -234.27902292 Force two-norm initial, final = 0.285042 0.010108 Force max component initial, final = 0.196395 0.00775446 Final line search alpha, max atom move = 6.10352e-05 4.73295e-07 Iterations, force evaluations = 40 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048722 | 0.048722 | 0.048722 | 0.0 | 75.25 Neigh | 0.0086341 | 0.0086341 | 0.0086341 | 0.0 | 13.34 Comm | 0.0021541 | 0.0021541 | 0.0021541 | 0.0 | 3.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.10 Other | | 0.005148 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39205 -234.25281 -234.25281 68.384136 83.982925 -29.792316 150.9618 -234.25281 0 39263 -234.25396 -234.25396 -0.70464562 0.77054663 -1.6576146 -1.2268688 -234.25396 0 Loop time of 0.0838699 on 1 procs for 58 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 = -234.252810247 -234.253964774 -234.253964774 Force two-norm initial, final = 0.392278 0.00535375 Force max component initial, final = 0.331492 0.00364145 Final line search alpha, max atom move = 0.000244141 8.89025e-07 Iterations, force evaluations = 58 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059222 | 0.059222 | 0.059222 | 0.0 | 70.61 Neigh | 0.015448 | 0.015448 | 0.015448 | 0.0 | 18.42 Comm | 0.0029519 | 0.0029519 | 0.0029519 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.09 Other | | 0.006171 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 39263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39263 -234.21729 -234.21729 83.212363 64.472204 -17.534279 202.69916 -234.21729 0 39298 -234.21943 -234.21943 3.1474294 5.2319502 0.84894076 3.3613973 -234.21943 0 Loop time of 0.061204 on 1 procs for 35 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21728895 -234.219425071 -234.219425071 Force two-norm initial, final = 0.480712 0.0167719 Force max component initial, final = 0.445177 0.0114932 Final line search alpha, max atom move = 2.71308e-05 3.11821e-07 Iterations, force evaluations = 35 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041344 | 0.041344 | 0.041344 | 0.0 | 67.55 Neigh | 0.01313 | 0.01313 | 0.01313 | 0.0 | 21.45 Comm | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.004463 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39298 -234.17493 -234.17493 98.132083 47.296441 -3.3568107 250.45662 -234.17493 0 39300 -234.1751 -234.1751 -19.231021 -9.471385 -11.311003 -36.910674 -234.1751 0 39318 -234.17801 -234.17801 9.7721371 7.2974681 8.6251025 13.393841 -234.17801 0 Loop time of 0.043586 on 1 procs for 20 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.174934468 -234.178013205 -234.178013205 Force two-norm initial, final = 0.574327 0.0474059 Force max component initial, final = 0.550177 0.0294141 Final line search alpha, max atom move = 5.10945e-06 1.5029e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031648 | 0.031648 | 0.031648 | 0.0 | 72.61 Neigh | 0.0069687 | 0.0069687 | 0.0069687 | 0.0 | 15.99 Comm | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 3.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.16 Other | | 0.003392 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 39318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39318 -234.12831 -234.12831 110.3359 27.223181 13.213502 290.57102 -234.12831 0 39375 -234.13516 -234.13516 18.881137 25.564109 13.433576 17.645726 -234.13516 0 Loop time of 0.091897 on 1 procs for 57 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.128311941 -234.135163544 -234.135163544 Force two-norm initial, final = 0.661613 0.075442 Force max component initial, final = 0.638445 0.0562001 Final line search alpha, max atom move = 1.94585e-06 1.09357e-07 Iterations, force evaluations = 57 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058631 | 0.058631 | 0.058631 | 0.0 | 63.80 Neigh | 0.023731 | 0.023731 | 0.023731 | 0.0 | 25.82 Comm | 0.0034578 | 0.0034578 | 0.0034578 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.09 Other | | 0.005996 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39375 -234.08687 -234.08687 116.04322 27.290006 24.656128 296.18352 -234.08687 0 39393 -234.09052 -234.09052 3.3008055 2.5405218 13.412925 -6.0510305 -234.09052 0 Loop time of 0.039042 on 1 procs for 18 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.086874098 -234.090516049 -234.090516049 Force two-norm initial, final = 0.67138 0.0422864 Force max component initial, final = 0.650952 0.0294911 Final line search alpha, max atom move = 4.59799e-06 1.356e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027628 | 0.027628 | 0.027628 | 0.0 | 70.77 Neigh | 0.0071814 | 0.0071814 | 0.0071814 | 0.0 | 18.39 Comm | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.002857 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 21 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 : 39393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39393 -234.0431 -234.0431 95.275377 -9.691834 26.904133 268.61383 -234.0431 0 39400 -234.0463 -234.0463 -117.48617 -98.458138 -272.26261 18.262229 -234.0463 0 39446 -234.04976 -234.04976 5.9701848 9.2662166 -1.2963315 9.9406692 -234.04976 0 Loop time of 0.074935 on 1 procs for 53 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.043103543 -234.049756955 -234.049756955 Force two-norm initial, final = 0.611836 0.038077 Force max component initial, final = 0.590544 0.0218506 Final line search alpha, max atom move = 6.73182e-06 1.47094e-07 Iterations, force evaluations = 53 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052179 | 0.052179 | 0.052179 | 0.0 | 69.63 Neigh | 0.015181 | 0.015181 | 0.015181 | 0.0 | 20.26 Comm | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 3.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.05 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.004905 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 39446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39446 -234.00788 -234.00788 85.392498 -8.6125758 10.07477 254.7153 -234.00788 0 39500 -234.01219 -234.01219 9.3219589 22.845835 29.846511 -24.72647 -234.01219 0 39535 -234.01281 -234.01281 1.1051384 -0.81551435 -2.0611258 6.1920554 -234.01281 0 Loop time of 0.129519 on 1 procs for 89 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.007880908 -234.012814005 -234.012814005 Force two-norm initial, final = 0.571781 0.0191351 Force max component initial, final = 0.560149 0.0136144 Final line search alpha, max atom move = 3.05176e-05 4.15478e-07 Iterations, force evaluations = 89 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082513 | 0.082513 | 0.082513 | 0.0 | 63.71 Neigh | 0.034006 | 0.034006 | 0.034006 | 0.0 | 26.26 Comm | 0.004864 | 0.004864 | 0.004864 | 0.0 | 3.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.08 Other | | 0.008005 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 39535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39535 -234.01915 -234.01915 -13.788781 -9.0036836 -0.32460657 -32.038052 -234.01915 0 39545 -234.01922 -234.01922 8.1754162 4.0715994 -0.37236651 20.827016 -234.01922 0 Loop time of 0.0277529 on 1 procs for 10 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.019148905 -234.019217599 -234.019217599 Force two-norm initial, final = 0.0750606 0.0475406 Force max component initial, final = 0.0704741 0.0458155 Final line search alpha, max atom move = 4.45063e-06 2.03908e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020346 | 0.020346 | 0.020346 | 0.0 | 73.31 Neigh | 0.0045087 | 0.0045087 | 0.0045087 | 0.0 | 16.25 Comm | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.00193 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 12 Dangerous builds = 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 : 39545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39545 -233.98215 -233.98215 75.568985 -14.561184 8.8475706 232.42057 -233.98215 0 39600 -233.98427 -233.98427 -38.414321 -63.189166 -58.548863 6.4950663 -233.98427 0 39615 -233.98433 -233.98433 0.56317663 -2.834229 -0.93375144 5.4575103 -233.98433 0 Loop time of 0.130441 on 1 procs for 70 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.98215201 -233.984334431 -233.984334431 Force two-norm initial, final = 0.522172 0.016108 Force max component initial, final = 0.511225 0.0120017 Final line search alpha, max atom move = 2.54277e-05 3.05176e-07 Iterations, force evaluations = 70 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085577 | 0.085577 | 0.085577 | 0.0 | 65.61 Neigh | 0.031235 | 0.031235 | 0.031235 | 0.0 | 23.95 Comm | 0.0047209 | 0.0047209 | 0.0047209 | 0.0 | 3.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.08 Other | | 0.008787 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 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 : 39615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39615 -233.95211 -233.95211 55.899101 -22.21238 5.5359405 184.37374 -233.95211 0 39632 -233.95318 -233.95318 -8.4649372 -2.3530185 -12.782965 -10.258828 -233.95318 0 Loop time of 0.037281 on 1 procs for 17 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.952110398 -233.95318182 -233.95318182 Force two-norm initial, final = 0.41623 0.0384169 Force max component initial, final = 0.405639 0.0281295 Final line search alpha, max atom move = 6.65881e-06 1.87309e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024717 | 0.024717 | 0.024717 | 0.0 | 66.30 Neigh | 0.0088129 | 0.0088129 | 0.0088129 | 0.0 | 23.64 Comm | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.002409 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 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 : 39632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39632 -233.92515 -233.92515 33.992938 -27.446352 -8.0842048 137.50937 -233.92515 0 39669 -233.92653 -233.92653 2.712058 7.0580934 -3.4303513 4.5084319 -233.92653 0 Loop time of 0.0738852 on 1 procs for 37 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.925149059 -233.926533656 -233.926533656 Force two-norm initial, final = 0.317414 0.022113 Force max component initial, final = 0.302591 0.0155356 Final line search alpha, max atom move = 2.59428e-05 4.03037e-07 Iterations, force evaluations = 37 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044669 | 0.044669 | 0.044669 | 0.0 | 60.46 Neigh | 0.021448 | 0.021448 | 0.021448 | 0.0 | 29.03 Comm | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.09 Other | | 0.004822 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 48 Dangerous builds = 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 : 39669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39669 -233.90374 -233.90374 31.912974 -22.018886 0.11731114 117.6405 -233.90374 0 39700 -233.90454 -233.90454 0.85433935 -0.33319482 0.58452945 2.3116834 -233.90454 0 39729 -233.90477 -233.90477 6.8237818 6.1343448 -1.4052784 15.742279 -233.90477 0 Loop time of 0.08968 on 1 procs for 60 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.90373916 -233.904772188 -233.904772188 Force two-norm initial, final = 0.267789 0.0394642 Force max component initial, final = 0.258902 0.0346418 Final line search alpha, max atom move = 4.11458e-06 1.42536e-07 Iterations, force evaluations = 60 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064426 | 0.064426 | 0.064426 | 0.0 | 71.84 Neigh | 0.015469 | 0.015469 | 0.015469 | 0.0 | 17.25 Comm | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 3.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.10 Other | | 0.006651 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 39729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39729 -233.88746 -233.88746 26.036653 -21.027242 1.3077535 97.829448 -233.88746 0 39754 -233.88786 -233.88786 15.880403 15.844034 18.887818 12.909358 -233.88786 0 Loop time of 0.043467 on 1 procs for 25 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.887458143 -233.887855357 -233.887855357 Force two-norm initial, final = 0.223499 0.0626614 Force max component initial, final = 0.215323 0.0415757 Final line search alpha, max atom move = 1.83506e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03188 | 0.03188 | 0.03188 | 0.0 | 73.34 Neigh | 0.006952 | 0.006952 | 0.006952 | 0.0 | 15.99 Comm | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003043 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 39754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39754 -233.87671 -233.87671 27.359432 -2.9878253 20.580437 64.485685 -233.87671 0 39771 -233.87684 -233.87684 10.851805 15.442746 6.1041306 11.008537 -233.87684 0 Loop time of 0.0311041 on 1 procs for 17 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.87671446 -233.876842686 -233.876842686 Force two-norm initial, final = 0.150176 0.0456655 Force max component initial, final = 0.141942 0.0339968 Final line search alpha, max atom move = 4.26557e-06 1.45016e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023363 | 0.023363 | 0.023363 | 0.0 | 75.11 Neigh | 0.0045247 | 0.0045247 | 0.0045247 | 0.0 | 14.55 Comm | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002201 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 39771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39771 -233.87232 -233.87232 15.465768 8.2456335 6.2136212 31.938049 -233.87232 0 39772 -233.87232 -233.87232 15.465768 8.2456335 6.2136212 31.938049 -233.87232 0 Loop time of 0.0130191 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.872324175 -233.872324175 -233.872324175 Force two-norm initial, final = 0.0765982 0.0765982 Force max component initial, final = 0.0703031 0.0703031 Final line search alpha, max atom move = 1.08521e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011062 | 0.011062 | 0.011062 | 0.0 | 84.97 Neigh | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 5.04 Comm | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.0009472 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 39772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39772 -233.87476 -233.87476 13.186003 14.115689 4.4623708 20.979949 -233.87476 0 39774 -233.87476 -233.87476 11.621321 12.552582 3.0973907 19.21399 -233.87476 0 Loop time of 0.016587 on 1 procs for 2 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 = -233.874763308 -233.874763441 -233.874763441 Force two-norm initial, final = 0.058776 0.0534677 Force max component initial, final = 0.0461818 0.0422945 Final line search alpha, max atom move = 3.60774e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013595 | 0.013595 | 0.013595 | 0.0 | 81.96 Neigh | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 8.06 Comm | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001171 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 39774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39774 -233.88388 -233.88388 2.426873 30.311484 -0.39505761 -22.635807 -233.88388 0 39777 -233.88389 -233.88389 0.09615958 -0.38163203 -3.263579 3.9336898 -233.88389 0 Loop time of 0.0227721 on 1 procs for 3 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.883884349 -233.883892064 -233.883892064 Force two-norm initial, final = 0.0838123 0.0146054 Force max component initial, final = 0.0667229 0.00865983 Final line search alpha, max atom move = 3.05176e-05 2.64277e-07 Iterations, force evaluations = 3 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017285 | 0.017285 | 0.017285 | 0.0 | 75.90 Neigh | 0.0029237 | 0.0029237 | 0.0029237 | 0.0 | 12.84 Comm | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001747 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 6 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 : 39777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39777 -233.8988 -233.8988 -16.381299 25.69952 -8.0134852 -66.829933 -233.8988 0 39788 -233.89901 -233.89901 9.5912891 4.5595723 10.206081 14.008214 -233.89901 0 Loop time of 0.027317 on 1 procs for 11 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.898797148 -233.899010278 -233.899010278 Force two-norm initial, final = 0.162343 0.0415103 Force max component initial, final = 0.147109 0.0308385 Final line search alpha, max atom move = 5.08413e-06 1.56787e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019634 | 0.019634 | 0.019634 | 0.0 | 71.87 Neigh | 0.0048404 | 0.0048404 | 0.0048404 | 0.0 | 17.72 Comm | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.001926 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 39788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39788 -233.91878 -233.91878 -15.160213 33.454806 4.8167912 -83.752235 -233.91878 0 39797 -233.91925 -233.91925 13.127417 13.144919 20.713856 5.5234774 -233.91925 0 Loop time of 0.0271459 on 1 procs for 9 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.918776983 -233.919250786 -233.919250786 Force two-norm initial, final = 0.204753 0.0587236 Force max component initial, final = 0.184345 0.0455901 Final line search alpha, max atom move = 2.05356e-06 9.36221e-08 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019771 | 0.019771 | 0.019771 | 0.0 | 72.83 Neigh | 0.0045819 | 0.0045819 | 0.0045819 | 0.0 | 16.88 Comm | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.001902 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 39797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39797 -233.94311 -233.94311 -22.294515 38.44335 14.623976 -119.95087 -233.94311 0 39800 -233.94319 -233.94319 2.9932989 -18.371819 -8.4291937 35.78091 -233.94319 0 39816 -233.94416 -233.94416 0.49557948 3.9512001 -5.1412479 2.6767863 -233.94416 0 Loop time of 0.0424838 on 1 procs for 19 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943105431 -233.944161878 -233.944161878 Force two-norm initial, final = 0.284826 0.0225136 Force max component initial, final = 0.263994 0.0113134 Final line search alpha, max atom move = 1.52588e-05 1.72628e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030627 | 0.030627 | 0.030627 | 0.0 | 72.09 Neigh | 0.0072591 | 0.0072591 | 0.0072591 | 0.0 | 17.09 Comm | 0.001405 | 0.001405 | 0.001405 | 0.0 | 3.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.003132 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 39816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39816 -233.97192 -233.97192 -47.910303 22.536988 -12.341378 -153.92652 -233.97192 0 39852 -233.97298 -233.97298 22.706887 27.785998 16.303915 24.030747 -233.97298 0 Loop time of 0.072844 on 1 procs for 36 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.97192277 -233.972981513 -233.972981513 Force two-norm initial, final = 0.351301 0.0902587 Force max component initial, final = 0.338732 0.0611241 Final line search alpha, max atom move = 8.69936e-07 5.3174e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047077 | 0.047077 | 0.047077 | 0.0 | 64.63 Neigh | 0.018222 | 0.018222 | 0.018222 | 0.0 | 25.02 Comm | 0.002692 | 0.002692 | 0.002692 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.09 Other | | 0.004791 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39852 -234.0039 -234.0039 -37.183348 41.701287 7.2664698 -160.5178 -234.0039 0 39881 -234.00583 -234.00583 8.2946872 -5.3978593 18.67003 11.611891 -234.00583 0 Loop time of 0.0688789 on 1 procs for 29 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.003898783 -234.00583436 -234.00583436 Force two-norm initial, final = 0.373238 0.0547042 Force max component initial, final = 0.353158 0.0410708 Final line search alpha, max atom move = 2.28674e-06 9.39181e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047971 | 0.047971 | 0.047971 | 0.0 | 69.65 Neigh | 0.013469 | 0.013469 | 0.013469 | 0.0 | 19.56 Comm | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.005023 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 39881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39881 -234.03973 -234.03973 -61.292109 7.7484007 7.1760747 -198.8008 -234.03973 0 39900 -234.04204 -234.04204 2.761037 -2.9339439 -2.8146317 14.031687 -234.04204 0 39906 -234.04233 -234.04233 5.167829 11.581018 8.3161832 -4.3937138 -234.04233 0 Loop time of 0.049829 on 1 procs for 25 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.039725556 -234.042330869 -234.042330869 Force two-norm initial, final = 0.44664 0.0394001 Force max component initial, final = 0.437303 0.025465 Final line search alpha, max atom move = 5.68358e-06 1.44733e-07 Iterations, force evaluations = 25 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031504 | 0.031504 | 0.031504 | 0.0 | 63.22 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 27.08 Comm | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.002946 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 32 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 : 39906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39906 -234.07796 -234.07796 -72.307398 20.691645 -4.7512928 -232.86255 -234.07796 0 39957 -234.08229 -234.08229 6.9904985 4.9557071 0.65136818 15.36442 -234.08229 0 Loop time of 0.071671 on 1 procs for 51 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.077961972 -234.082287173 -234.082287173 Force two-norm initial, final = 0.525994 0.0403915 Force max component initial, final = 0.512108 0.0338002 Final line search alpha, max atom move = 4.15628e-06 1.40483e-07 Iterations, force evaluations = 51 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050712 | 0.050712 | 0.050712 | 0.0 | 70.76 Neigh | 0.013825 | 0.013825 | 0.013825 | 0.0 | 19.29 Comm | 0.0024266 | 0.0024266 | 0.0024266 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004652 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 39957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39957 -234.11952 -234.11952 -79.177792 3.059001 -12.232164 -228.36021 -234.11952 0 40000 -234.12467 -234.12467 -6.4576441 -7.7807382 -12.003543 0.41134913 -234.12467 0 40026 -234.12527 -234.12527 1.6164436 2.911619 -0.34533731 2.2830493 -234.12527 0 Loop time of 0.11375 on 1 procs for 69 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.119516629 -234.125269572 -234.125269572 Force two-norm initial, final = 0.517912 0.0181939 Force max component initial, final = 0.502061 0.00639762 Final line search alpha, max atom move = 3.05176e-05 1.9524e-07 Iterations, force evaluations = 69 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071918 | 0.071918 | 0.071918 | 0.0 | 63.23 Neigh | 0.030483 | 0.030483 | 0.030483 | 0.0 | 26.80 Comm | 0.0041478 | 0.0041478 | 0.0041478 | 0.0 | 3.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.07 Other | | 0.007097 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 75 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 : 40026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40026 -234.16379 -234.16379 -92.072489 -15.898335 -9.8242239 -250.49491 -234.16379 0 40100 -234.16889 -234.16889 -14.378296 -38.907035 -10.175382 5.9475291 -234.16889 0 40142 -234.16962 -234.16962 4.4646411 5.2548813 2.2841472 5.8548947 -234.16962 0 Loop time of 0.173265 on 1 procs for 116 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.163790829 -234.169620431 -234.169620431 Force two-norm initial, final = 0.566118 0.0198044 Force max component initial, final = 0.550556 0.0128723 Final line search alpha, max atom move = 1.67304e-05 2.15359e-07 Iterations, force evaluations = 116 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11601 | 0.11601 | 0.11601 | 0.0 | 66.95 Neigh | 0.038692 | 0.038692 | 0.038692 | 0.0 | 22.33 Comm | 0.0061712 | 0.0061712 | 0.0061712 | 0.0 | 3.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.09 Other | | 0.01222 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 86 Dangerous builds = 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 : 40142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40142 -234.20733 -234.20733 -91.235636 -33.834461 0.24796075 -240.12041 -234.20733 0 40197 -234.21116 -234.21116 3.3307096 -2.9293912 4.0201649 8.9013552 -234.21116 0 Loop time of 0.100763 on 1 procs for 55 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.207334835 -234.211159024 -234.211159024 Force two-norm initial, final = 0.546032 0.0277343 Force max component initial, final = 0.527583 0.0195639 Final line search alpha, max atom move = 1.55989e-05 3.05176e-07 Iterations, force evaluations = 55 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065914 | 0.065914 | 0.065914 | 0.0 | 65.42 Neigh | 0.024214 | 0.024214 | 0.024214 | 0.0 | 24.03 Comm | 0.003638 | 0.003638 | 0.003638 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.09 Other | | 0.006908 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 40197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40197 -234.24491 -234.24491 -86.948899 -62.693229 13.277161 -211.43063 -234.24491 0 40200 -234.24507 -234.24507 27.465208 17.30792 2.3030981 62.784606 -234.24507 0 40260 -234.24753 -234.24753 5.8023786 2.2145741 0.66896273 14.523599 -234.24753 0 Loop time of 0.094418 on 1 procs for 63 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244910244 -234.247525186 -234.247525186 Force two-norm initial, final = 0.494576 0.0352107 Force max component initial, final = 0.464412 0.0319103 Final line search alpha, max atom move = 7.61395e-06 2.42964e-07 Iterations, force evaluations = 63 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05838 | 0.05838 | 0.05838 | 0.0 | 61.83 Neigh | 0.026554 | 0.026554 | 0.026554 | 0.0 | 28.12 Comm | 0.003665 | 0.003665 | 0.003665 | 0.0 | 3.88 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.08 Other | | 0.005726 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 70 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40260 -234.2733 -234.2733 -69.748394 -74.33654 23.888025 -158.79667 -234.2733 0 40295 -234.27511 -234.27511 5.7412566 7.5525247 1.1465289 8.5247161 -234.27511 0 Loop time of 0.057951 on 1 procs for 35 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273301616 -234.275106186 -234.275106186 Force two-norm initial, final = 0.395926 0.0326135 Force max component initial, final = 0.348711 0.0187234 Final line search alpha, max atom move = 8.7588e-06 1.63995e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041403 | 0.041403 | 0.041403 | 0.0 | 71.44 Neigh | 0.01046 | 0.01046 | 0.01046 | 0.0 | 18.05 Comm | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.00414 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 40295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40295 -234.2903 -234.2903 -46.362817 -77.413207 40.482077 -102.15732 -234.2903 0 40300 -234.29044 -234.29044 14.165439 86.708374 24.041618 -68.253675 -234.29044 0 40307 -234.291 -234.291 4.2160331 4.0899803 -2.3101475 10.868266 -234.291 0 Loop time of 0.0281181 on 1 procs for 12 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.290300469 -234.291004767 -234.291004767 Force two-norm initial, final = 0.301691 0.0327138 Force max component initial, final = 0.22429 0.0238647 Final line search alpha, max atom move = 6.39388e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019603 | 0.019603 | 0.019603 | 0.0 | 69.72 Neigh | 0.0058212 | 0.0058212 | 0.0058212 | 0.0 | 20.70 Comm | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001669 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 18 Dangerous builds = 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 : 40307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40307 -234.29473 -234.29473 -18.948346 -78.188806 52.175847 -30.832079 -234.29473 0 40400 -234.29582 -234.29582 9.6021943 13.735071 3.9079544 11.163558 -234.29582 0 40405 -234.29582 -234.29582 9.6021943 13.735071 3.9079544 11.163558 -234.29582 0 Loop time of 0.266988 on 1 procs for 98 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.294728781 -234.295823005 -234.295823005 Force two-norm initial, final = 0.219604 0.0428951 Force max component initial, final = 0.171645 0.030159 Final line search alpha, max atom move = 0.041447 0.00125 Iterations, force evaluations = 98 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17259 | 0.17259 | 0.17259 | 0.0 | 64.64 Neigh | 0.065228 | 0.065228 | 0.065228 | 0.0 | 24.43 Comm | 0.010039 | 0.010039 | 0.010039 | 0.0 | 3.76 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.09 Other | | 0.01888 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 158 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 : 40405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40405 -234.28951 -234.28951 16.876709 -58.425112 73.68027 35.374968 -234.28951 0 40411 -234.28957 -234.28957 3.0063469 5.8399705 2.5699248 0.60914549 -234.28957 0 Loop time of 0.019505 on 1 procs for 6 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289514371 -234.28956601 -234.28956601 Force two-norm initial, final = 0.222095 0.0294805 Force max component initial, final = 0.161735 0.012824 Final line search alpha, max atom move = 1.18987e-05 1.52588e-07 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016282 | 0.016282 | 0.016282 | 0.0 | 83.48 Neigh | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 6.60 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001365 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 40411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40411 -234.27606 -234.27606 37.772975 -47.443466 80.898126 79.864266 -234.27606 0 40421 -234.27671 -234.27671 -12.685809 -22.459627 0.2964737 -15.894274 -234.27671 0 Loop time of 0.0273919 on 1 procs for 10 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276055337 -234.276714282 -234.276714282 Force two-norm initial, final = 0.277591 0.0655821 Force max component initial, final = 0.177585 0.0493206 Final line search alpha, max atom move = 2.39061e-06 1.17906e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020835 | 0.020835 | 0.020835 | 0.0 | 76.06 Neigh | 0.0036316 | 0.0036316 | 0.0036316 | 0.0 | 13.26 Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002041 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 40421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40421 -234.26043 -234.26043 41.083305 -55.025654 78.810591 99.464978 -234.26043 0 40444 -234.26137 -234.26137 2.031155 0.64254575 2.5503508 2.9005684 -234.26137 0 Loop time of 0.049485 on 1 procs for 23 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260432118 -234.261368664 -234.261368664 Force two-norm initial, final = 0.308178 0.0179954 Force max component initial, final = 0.218368 0.00636725 Final line search alpha, max atom move = 3.05176e-05 1.94313e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034303 | 0.034303 | 0.034303 | 0.0 | 69.32 Neigh | 0.0097806 | 0.0097806 | 0.0097806 | 0.0 | 19.76 Comm | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003613 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 40444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40444 -234.24553 -234.24553 65.702302 -16.016015 75.92238 137.20054 -234.24553 0 40472 -234.24641 -234.24641 7.6433303 4.8071276 9.4337744 8.6890889 -234.24641 0 Loop time of 0.049855 on 1 procs for 28 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245529039 -234.246412042 -234.246412042 Force two-norm initial, final = 0.350571 0.0335773 Force max component initial, final = 0.301243 0.0207145 Final line search alpha, max atom move = 6.15776e-06 1.27555e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035212 | 0.035212 | 0.035212 | 0.0 | 70.63 Neigh | 0.0093412 | 0.0093412 | 0.0093412 | 0.0 | 18.74 Comm | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.003548 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 40472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40472 -234.23301 -234.23301 74.356234 2.0626742 73.176424 147.8296 -234.23301 0 40500 -234.23399 -234.23399 21.938176 14.845383 19.255037 31.714106 -234.23399 0 40517 -234.23414 -234.23414 0.43061125 1.9127452 -1.4779372 0.85702576 -234.23414 0 Loop time of 0.091372 on 1 procs for 45 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.233005282 -234.23414119 -234.23414119 Force two-norm initial, final = 0.366967 0.0137405 Force max component initial, final = 0.324627 0.0042017 Final line search alpha, max atom move = 6.10352e-05 2.56451e-07 Iterations, force evaluations = 45 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060455 | 0.060455 | 0.060455 | 0.0 | 66.16 Neigh | 0.021018 | 0.021018 | 0.021018 | 0.0 | 23.00 Comm | 0.0033257 | 0.0033257 | 0.0033257 | 0.0 | 3.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.09 Other | | 0.006471 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 40517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40517 -234.22447 -234.22447 64.460174 12.87566 49.002652 131.50221 -234.22447 0 40545 -234.22529 -234.22529 0.93640709 -4.6217924 0.36372146 7.0672922 -234.22529 0 Loop time of 0.049969 on 1 procs for 28 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.224470603 -234.225289493 -234.225289493 Force two-norm initial, final = 0.313864 0.0225177 Force max component initial, final = 0.288826 0.015521 Final line search alpha, max atom move = 1.96621e-05 3.05176e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033981 | 0.033981 | 0.033981 | 0.0 | 68.00 Neigh | 0.010848 | 0.010848 | 0.010848 | 0.0 | 21.71 Comm | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003323 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 40545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40545 -234.21937 -234.21937 55.811682 14.998298 35.999181 116.43757 -234.21937 0 40562 -234.21983 -234.21983 8.1801566 16.722459 3.4504813 4.3675289 -234.21983 0 Loop time of 0.0354478 on 1 procs for 17 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219369814 -234.219833096 -234.219833096 Force two-norm initial, final = 0.273759 0.0405799 Force max component initial, final = 0.255779 0.0367423 Final line search alpha, max atom move = 4.15293e-06 1.52588e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025072 | 0.025072 | 0.025072 | 0.0 | 70.73 Neigh | 0.0067716 | 0.0067716 | 0.0067716 | 0.0 | 19.10 Comm | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002377 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40562 -234.21702 -234.21702 45.805527 34.360036 23.575526 79.48102 -234.21702 0 40589 -234.2175 -234.2175 5.1649082 6.4035503 2.213296 6.8778782 -234.2175 0 Loop time of 0.05146 on 1 procs for 27 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217021015 -234.217495438 -234.217495438 Force two-norm initial, final = 0.200054 0.0304971 Force max component initial, final = 0.174617 0.0151101 Final line search alpha, max atom move = 1.00984e-05 1.52588e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032687 | 0.032687 | 0.032687 | 0.0 | 63.52 Neigh | 0.013663 | 0.013663 | 0.013663 | 0.0 | 26.55 Comm | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003171 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40589 -234.21728 -234.21728 18.178666 11.845462 6.4525788 36.237956 -234.21728 0 40590 -234.21728 -234.21728 18.178666 11.845462 6.4525788 36.237956 -234.21728 0 Loop time of 0.0143502 on 1 procs for 1 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217281722 -234.217281722 -234.217281722 Force two-norm initial, final = 0.087636 0.087636 Force max component initial, final = 0.0796219 0.0796219 Final line search alpha, max atom move = 9.58203e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012204 | 0.012204 | 0.012204 | 0.0 | 85.04 Neigh | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 4.43 Comm | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001103 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 40590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40590 -234.21911 -234.21911 6.2735023 3.418984 -4.6329402 20.034463 -234.21911 0 40591 -234.21911 -234.21911 6.2735023 3.418984 -4.6329402 20.034463 -234.21911 0 Loop time of 0.0181079 on 1 procs for 1 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219114749 -234.219114749 -234.219114749 Force two-norm initial, final = 0.0556806 0.0556806 Force max component initial, final = 0.0440196 0.0440196 Final line search alpha, max atom move = 3.46636e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015033 | 0.015033 | 0.015033 | 0.0 | 83.02 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 5.36 Comm | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.001566 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 40591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40591 -234.22304 -234.22304 -24.750893 -10.493413 -30.36203 -33.397236 -234.22304 0 40598 -234.22354 -234.22354 35.623682 29.039557 30.492444 47.339044 -234.22354 0 Loop time of 0.0216551 on 1 procs for 7 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.223040484 -234.223537977 -234.223537977 Force two-norm initial, final = 0.118204 0.139782 Force max component initial, final = 0.0733803 0.104009 Final line search alpha, max atom move = 6.27527e-07 6.52686e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017062 | 0.017062 | 0.017062 | 0.0 | 78.79 Neigh | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 10.77 Comm | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001586 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 40598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40598 -234.2302 -234.2302 -6.9425888 19.836528 -9.0410218 -31.623272 -234.2302 0 40600 -234.23022 -234.23022 -12.231484 -24.014179 -15.201346 2.5210734 -234.23022 0 40614 -234.23074 -234.23074 -5.7762005 -14.879081 -11.297297 8.8477767 -234.23074 0 Loop time of 0.029319 on 1 procs for 16 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.230201934 -234.230737666 -234.230737666 Force two-norm initial, final = 0.0995341 0.0462195 Force max component initial, final = 0.0694722 0.032684 Final line search alpha, max atom move = 5.07362e-06 1.65826e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021008 | 0.021008 | 0.021008 | 0.0 | 71.65 Neigh | 0.0053968 | 0.0053968 | 0.0053968 | 0.0 | 18.41 Comm | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 3.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.001879 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 40614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40614 -234.2403 -234.2403 -53.669968 -13.728688 -62.883304 -84.397912 -234.2403 0 40623 -234.24083 -234.24083 6.7246571 5.9902218 4.3696164 9.8141332 -234.24083 0 Loop time of 0.024039 on 1 procs for 9 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240298765 -234.240827677 -234.240827677 Force two-norm initial, final = 0.239583 0.0324952 Force max component initial, final = 0.185408 0.02156 Final line search alpha, max atom move = 7.65156e-06 1.64968e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018168 | 0.018168 | 0.018168 | 0.0 | 75.58 Neigh | 0.00331 | 0.00331 | 0.00331 | 0.0 | 13.77 Comm | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.001763 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 40623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40623 -234.25272 -234.25272 -42.267108 17.478979 -56.257488 -88.022815 -234.25272 0 40637 -234.25353 -234.25353 4.1919975 -20.433413 29.059291 3.9501145 -234.25353 0 Loop time of 0.033911 on 1 procs for 14 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252721451 -234.253528953 -234.253528953 Force two-norm initial, final = 0.239918 0.0824776 Force max component initial, final = 0.193342 0.0638338 Final line search alpha, max atom move = 1.1952e-06 7.62939e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026235 | 0.026235 | 0.026235 | 0.0 | 77.36 Neigh | 0.0039296 | 0.0039296 | 0.0039296 | 0.0 | 11.59 Comm | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002599 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 40637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40637 -234.26691 -234.26691 -41.773608 2.1023643 -38.110123 -89.313065 -234.26691 0 40648 -234.26744 -234.26744 2.6367333 -1.2769961 14.483421 -5.2962249 -234.26744 0 Loop time of 0.0228081 on 1 procs for 11 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266912335 -234.267436096 -234.267436096 Force two-norm initial, final = 0.217577 0.0412072 Force max component initial, final = 0.196151 0.0318078 Final line search alpha, max atom move = 4.00895e-06 1.27516e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018025 | 0.018025 | 0.018025 | 0.0 | 79.03 Neigh | 0.002552 | 0.002552 | 0.002552 | 0.0 | 11.19 Comm | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.15 Other | | 0.001524 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40648 -234.27963 -234.27963 -31.677314 36.185039 -53.286298 -77.930681 -234.27963 0 40672 -234.2803 -234.2803 -6.8813805 -3.4093968 -7.0596883 -10.175056 -234.2803 0 Loop time of 0.0477419 on 1 procs for 24 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.279629382 -234.280300883 -234.280300883 Force two-norm initial, final = 0.225227 0.032822 Force max component initial, final = 0.171134 0.0223461 Final line search alpha, max atom move = 8.79635e-06 1.96564e-07 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031858 | 0.031858 | 0.031858 | 0.0 | 66.73 Neigh | 0.011176 | 0.011176 | 0.011176 | 0.0 | 23.41 Comm | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.002976 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 40672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40672 -234.28812 -234.28812 -21.036546 54.670325 -71.291437 -46.488528 -234.28812 0 40685 -234.28826 -234.28826 4.8704736 8.1228317 9.9558379 -3.4672489 -234.28826 0 Loop time of 0.0293059 on 1 procs for 13 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288116229 -234.28826031 -234.28826031 Force two-norm initial, final = 0.222739 0.0326983 Force max component initial, final = 0.156543 0.0218661 Final line search alpha, max atom move = 5.92019e-06 1.29451e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022498 | 0.022498 | 0.022498 | 0.0 | 76.77 Neigh | 0.0037532 | 0.0037532 | 0.0037532 | 0.0 | 12.81 Comm | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.11 Other | | 0.002116 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40685 -234.28778 -234.28778 16.428193 82.464548 -44.80176 11.621791 -234.28778 0 40693 -234.28787 -234.28787 6.7840307 13.099626 -14.337502 21.589968 -234.28787 0 Loop time of 0.0289421 on 1 procs for 8 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287782417 -234.287870846 -234.287870846 Force two-norm initial, final = 0.208536 0.0646632 Force max component initial, final = 0.181066 0.0474088 Final line search alpha, max atom move = 1.647e-06 7.80824e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023679 | 0.023679 | 0.023679 | 0.0 | 81.82 Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 7.00 Comm | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002367 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 40693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40693 -234.27635 -234.27635 44.763222 93.833723 -56.339878 96.79582 -234.27635 0 40700 -234.27656 -234.27656 9.3622592 -82.472095 70.05502 40.503852 -234.27656 0 40705 -234.27662 -234.27662 2.8463339 2.5962315 0.53900009 5.40377 -234.27662 0 Loop time of 0.03264 on 1 procs for 12 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276350142 -234.276621567 -234.276621567 Force two-norm initial, final = 0.322868 0.0171842 Force max component initial, final = 0.212538 0.0118642 Final line search alpha, max atom move = 3.05176e-05 3.62066e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022308 | 0.022308 | 0.022308 | 0.0 | 68.35 Neigh | 0.0067766 | 0.0067766 | 0.0067766 | 0.0 | 20.76 Comm | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 3.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002355 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40705 -234.25296 -234.25296 64.444072 78.255116 -27.758311 142.83541 -234.25296 0 40725 -234.25398 -234.25398 4.4848141 8.8858128 0.68146319 3.8871665 -234.25398 0 Loop time of 0.040009 on 1 procs for 20 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 = -234.252964628 -234.25397608 -234.25397608 Force two-norm initial, final = 0.369641 0.0243046 Force max component initial, final = 0.31366 0.0195138 Final line search alpha, max atom move = 1.50004e-05 2.92714e-07 Iterations, force evaluations = 20 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028349 | 0.028349 | 0.028349 | 0.0 | 70.86 Neigh | 0.0073121 | 0.0073121 | 0.0073121 | 0.0 | 18.28 Comm | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002959 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 40725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40725 -234.21908 -234.21908 84.738483 69.715683 -14.277478 198.77724 -234.21908 0 40770 -234.22165 -234.22165 5.0324974 6.8236177 2.1678721 6.1060024 -234.22165 0 Loop time of 0.0676839 on 1 procs for 45 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.219081296 -234.221654039 -234.221654039 Force two-norm initial, final = 0.476367 0.022803 Force max component initial, final = 0.43657 0.0149899 Final line search alpha, max atom move = 1.94018e-05 2.9083e-07 Iterations, force evaluations = 45 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04346 | 0.04346 | 0.04346 | 0.0 | 64.21 Neigh | 0.017063 | 0.017063 | 0.017063 | 0.0 | 25.21 Comm | 0.0026953 | 0.0026953 | 0.0026953 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.07 Other | | 0.004418 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40770 -234.17955 -234.17955 95.93962 46.744864 -0.86083665 241.93483 -234.17955 0 40793 -234.18204 -234.18204 3.686592 3.7002595 4.3859569 2.9735597 -234.18204 0 Loop time of 0.0552752 on 1 procs for 23 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17955345 -234.182041852 -234.182041852 Force two-norm initial, final = 0.553572 0.027811 Force max component initial, final = 0.531466 0.00963867 Final line search alpha, max atom move = 1.52588e-05 1.47074e-07 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03754 | 0.03754 | 0.03754 | 0.0 | 67.92 Neigh | 0.011655 | 0.011655 | 0.011655 | 0.0 | 21.09 Comm | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.004051 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 40793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40793 -234.13411 -234.13411 100.80079 21.995379 9.814487 270.59249 -234.13411 0 40800 -234.13746 -234.13746 -136.67147 -191.53023 -219.47957 0.99538368 -234.13746 0 40826 -234.1395 -234.1395 3.8830478 6.075035 2.0903136 3.4837948 -234.1395 0 Loop time of 0.055388 on 1 procs for 33 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.134109016 -234.139504649 -234.139504649 Force two-norm initial, final = 0.616336 0.0255361 Force max component initial, final = 0.594561 0.0133551 Final line search alpha, max atom move = 1.14254e-05 1.52588e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038002 | 0.038002 | 0.038002 | 0.0 | 68.61 Neigh | 0.011598 | 0.011598 | 0.011598 | 0.0 | 20.94 Comm | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 3.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003786 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 28 Dangerous builds = 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 : 40826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40826 -234.09172 -234.09172 98.530964 5.8463721 13.679566 276.06695 -234.09172 0 40884 -234.09725 -234.09725 5.9467346 7.6060405 -0.055627548 10.289791 -234.09725 0 Loop time of 0.091768 on 1 procs for 58 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.091722138 -234.097245841 -234.097245841 Force two-norm initial, final = 0.624028 0.0437036 Force max component initial, final = 0.606756 0.02261 Final line search alpha, max atom move = 3.37434e-06 7.62939e-08 Iterations, force evaluations = 58 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059177 | 0.059177 | 0.059177 | 0.0 | 64.49 Neigh | 0.023218 | 0.023218 | 0.023218 | 0.0 | 25.30 Comm | 0.0033836 | 0.0033836 | 0.0033836 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.08 Other | | 0.005913 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 40884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40884 -234.05178 -234.05178 93.57945 -5.8311458 13.555888 273.01361 -234.05178 0 40900 -234.05535 -234.05535 -11.244718 -0.60205951 -16.605004 -16.52709 -234.05535 0 40901 -234.05535 -234.05535 -11.244718 -0.60205951 -16.605004 -16.52709 -234.05535 0 Loop time of 0.0409019 on 1 procs for 17 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.051783738 -234.055345448 -234.055345448 Force two-norm initial, final = 0.619731 0.055579 Force max component initial, final = 0.600207 0.0365164 Final line search alpha, max atom move = 2.79618e-06 1.02107e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029769 | 0.029769 | 0.029769 | 0.0 | 72.78 Neigh | 0.006772 | 0.006772 | 0.006772 | 0.0 | 16.56 Comm | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 3.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.11 Other | | 0.002962 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40901 -234.01236 -234.01236 68.237133 -20.737495 -4.0350559 229.48395 -234.01236 0 40942 -234.01661 -234.01661 7.6834513 6.1343654 13.777053 3.1389354 -234.01661 0 Loop time of 0.074455 on 1 procs for 41 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.012355146 -234.016607638 -234.016607638 Force two-norm initial, final = 0.523207 0.0378104 Force max component initial, final = 0.504659 0.030305 Final line search alpha, max atom move = 5.32082e-06 1.61248e-07 Iterations, force evaluations = 41 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051697 | 0.051697 | 0.051697 | 0.0 | 69.43 Neigh | 0.01465 | 0.01465 | 0.01465 | 0.0 | 19.68 Comm | 0.0025585 | 0.0025585 | 0.0025585 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.09 Other | | 0.005485 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 31 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40942 -234.02493 -234.02493 -10.577336 -4.1526969 18.252739 -45.832051 -234.02493 0 40957 -234.02513 -234.02513 12.321244 8.5730693 16.982446 11.408215 -234.02513 0 Loop time of 0.035285 on 1 procs for 15 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.024929056 -234.025128461 -234.025128461 Force two-norm initial, final = 0.112999 0.0522972 Force max component initial, final = 0.100811 0.0373498 Final line search alpha, max atom move = 2.90239e-06 1.08404e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024372 | 0.024372 | 0.024372 | 0.0 | 69.07 Neigh | 0.0072651 | 0.0072651 | 0.0072651 | 0.0 | 20.59 Comm | 0.001209 | 0.001209 | 0.001209 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002409 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 40957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40957 -233.98664 -233.98664 81.388926 -11.665743 28.522043 227.31048 -233.98664 0 41000 -233.99003 -233.99003 15.619982 61.13038 41.337276 -55.607709 -233.99003 0 41014 -233.99026 -233.99026 8.9139819 3.0303219 9.3709928 14.340631 -233.99026 0 Loop time of 0.0851469 on 1 procs for 57 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.986643366 -233.990264325 -233.990264325 Force two-norm initial, final = 0.516867 0.0402615 Force max component initial, final = 0.49995 0.0315359 Final line search alpha, max atom move = 7.08869e-06 2.23549e-07 Iterations, force evaluations = 57 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05561 | 0.05561 | 0.05561 | 0.0 | 65.31 Neigh | 0.020961 | 0.020961 | 0.020961 | 0.0 | 24.62 Comm | 0.0031371 | 0.0031371 | 0.0031371 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.09 Other | | 0.005349 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 57 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 : 41014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41014 -233.95715 -233.95715 67.525575 -15.956567 19.428158 199.10513 -233.95715 0 41076 -233.95972 -233.95972 16.144377 -0.43780326 6.5342929 42.336642 -233.95972 0 Loop time of 0.109023 on 1 procs for 62 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 = -233.957151081 -233.959724417 -233.959724417 Force two-norm initial, final = 0.449747 0.0947724 Force max component initial, final = 0.438015 0.0931289 Final line search alpha, max atom move = 1.35321e-06 1.26023e-07 Iterations, force evaluations = 62 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06546 | 0.06546 | 0.06546 | 0.0 | 60.04 Neigh | 0.03253 | 0.03253 | 0.03253 | 0.0 | 29.84 Comm | 0.0042109 | 0.0042109 | 0.0042109 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.07 Other | | 0.006742 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 74 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 : 41076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41076 -233.93235 -233.93235 60.906811 -23.340476 15.166708 190.8942 -233.93235 0 41100 -233.93323 -233.93323 6.6307517 11.688039 -1.0114983 9.2157146 -233.93323 0 41138 -233.93366 -233.93366 2.4211963 -1.0346485 3.2726062 5.0256311 -233.93366 0 Loop time of 0.0875909 on 1 procs for 62 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.932347731 -233.933655164 -233.933655164 Force two-norm initial, final = 0.430053 0.0176435 Force max component initial, final = 0.420027 0.0110558 Final line search alpha, max atom move = 3.05176e-05 3.37397e-07 Iterations, force evaluations = 62 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060434 | 0.060434 | 0.060434 | 0.0 | 69.00 Neigh | 0.018105 | 0.018105 | 0.018105 | 0.0 | 20.67 Comm | 0.0030296 | 0.0030296 | 0.0030296 | 0.0 | 3.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.09 Other | | 0.005929 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 50 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 : 41138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41138 -233.91168 -233.91168 33.240027 -28.546081 10.28952 117.97664 -233.91168 0 41156 -233.91213 -233.91213 1.751382 7.1754033 -2.8876684 0.96641117 -233.91213 0 Loop time of 0.037828 on 1 procs for 18 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.911675263 -233.912132749 -233.912132749 Force two-norm initial, final = 0.273434 0.0188544 Force max component initial, final = 0.259633 0.0157956 Final line search alpha, max atom move = 1.93204e-05 3.05176e-07 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026378 | 0.026378 | 0.026378 | 0.0 | 69.73 Neigh | 0.0074592 | 0.0074592 | 0.0074592 | 0.0 | 19.72 Comm | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002595 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 20 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 : 41156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41156 -233.89544 -233.89544 21.466089 -19.686683 2.3097893 81.775162 -233.89544 0 41200 -233.89594 -233.89594 -22.713122 -51.384174 -28.123127 11.367935 -233.89594 0 41211 -233.89598 -233.89598 -1.6074731 -3.8475715 -2.3296383 1.3547904 -233.89598 0 Loop time of 0.0836952 on 1 procs for 55 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 = -233.895442438 -233.895981321 -233.895981321 Force two-norm initial, final = 0.189197 0.0118328 Force max component initial, final = 0.179983 0.00846966 Final line search alpha, max atom move = 6.10352e-05 5.16947e-07 Iterations, force evaluations = 55 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055584 | 0.055584 | 0.055584 | 0.0 | 66.41 Neigh | 0.019514 | 0.019514 | 0.019514 | 0.0 | 23.32 Comm | 0.0030057 | 0.0030057 | 0.0030057 | 0.0 | 3.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.10 Other | | 0.005488 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 48 Dangerous builds = 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 : 41211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41211 -233.88538 -233.88538 9.6127296 -22.885157 0.83466329 50.888682 -233.88538 0 41231 -233.8855 -233.8855 4.4982732 3.9056165 5.1822917 4.4069115 -233.8855 0 Loop time of 0.0433879 on 1 procs for 20 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.88538319 -233.885503394 -233.885503394 Force two-norm initial, final = 0.124878 0.0199103 Force max component initial, final = 0.112013 0.0114072 Final line search alpha, max atom move = 2.67529e-05 3.05176e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030607 | 0.030607 | 0.030607 | 0.0 | 70.54 Neigh | 0.0081151 | 0.0081151 | 0.0081151 | 0.0 | 18.70 Comm | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.00312 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 41231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41231 -233.88139 -233.88139 8.7525013 -3.1527322 5.8627264 23.54751 -233.88139 0 41234 -233.88139 -233.88139 2.5529498 3.6230814 4.2217378 -0.18596993 -233.88139 0 Loop time of 0.0220971 on 1 procs for 3 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.88138849 -233.881389916 -233.881389916 Force two-norm initial, final = 0.0563223 0.0202881 Force max component initial, final = 0.0518325 0.00929302 Final line search alpha, max atom move = 1.52588e-05 1.418e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017512 | 0.017512 | 0.017512 | 0.0 | 79.25 Neigh | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 9.56 Comm | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.001709 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41234 -233.88401 -233.88401 0.20124229 10.153632 2.1531071 -11.703012 -233.88401 0 41266 -233.88424 -233.88424 3.6813933 2.8786706 0.9552774 7.2102318 -233.88424 0 Loop time of 0.0461931 on 1 procs for 32 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.884005418 -233.884235353 -233.884235353 Force two-norm initial, final = 0.0364743 0.0219543 Force max component initial, final = 0.0257609 0.015873 Final line search alpha, max atom move = 1.89373e-05 3.00591e-07 Iterations, force evaluations = 32 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034487 | 0.034487 | 0.034487 | 0.0 | 74.66 Neigh | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 15.36 Comm | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003101 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 41266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41266 -233.89308 -233.89308 -5.5760283 20.941479 -3.6775093 -33.992055 -233.89308 0 41277 -233.89321 -233.89321 1.0366058 -1.4922165 -2.0455997 6.6476336 -233.89321 0 Loop time of 0.0307231 on 1 procs for 11 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.893078423 -233.893207624 -233.893207624 Force two-norm initial, final = 0.0923903 0.0197748 Force max component initial, final = 0.0748252 0.0146341 Final line search alpha, max atom move = 2.08538e-05 3.05176e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021824 | 0.021824 | 0.021824 | 0.0 | 71.04 Neigh | 0.0057116 | 0.0057116 | 0.0057116 | 0.0 | 18.59 Comm | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002138 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 41277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41277 -233.9077 -233.9077 -15.795599 24.501851 -8.8522292 -63.036419 -233.9077 0 41288 -233.90796 -233.90796 9.9035428 4.7291062 10.561579 14.419943 -233.90796 0 Loop time of 0.0309122 on 1 procs for 11 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.907701619 -233.907961545 -233.907961545 Force two-norm initial, final = 0.15393 0.0438776 Force max component initial, final = 0.138755 0.0317434 Final line search alpha, max atom move = 4.88503e-06 1.55068e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021834 | 0.021834 | 0.021834 | 0.0 | 70.63 Neigh | 0.0058222 | 0.0058222 | 0.0058222 | 0.0 | 18.83 Comm | 0.001075 | 0.001075 | 0.001075 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002157 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 41288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41288 -233.92727 -233.92727 -16.393179 32.49205 2.091061 -83.76265 -233.92727 0 41300 -233.92777 -233.92777 18.379636 16.898916 24.582799 13.657194 -233.92777 0 41320 -233.92777 -233.92777 18.171514 16.690961 24.360126 13.463454 -233.92777 0 Loop time of 0.078444 on 1 procs for 32 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.927268758 -233.927773335 -233.927773335 Force two-norm initial, final = 0.203163 0.075691 Force max component initial, final = 0.184362 0.053613 Final line search alpha, max atom move = 0.0233152 0.00125 Iterations, force evaluations = 32 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063326 | 0.063326 | 0.063326 | 0.0 | 80.73 Neigh | 0.0060079 | 0.0060079 | 0.0060079 | 0.0 | 7.66 Comm | 0.002409 | 0.002409 | 0.002409 | 0.0 | 3.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.09 Other | | 0.00661 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 41320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41320 -233.95134 -233.95134 -20.20497 39.830187 14.576651 -115.02175 -233.95134 0 41336 -233.95242 -233.95242 8.4603187 8.0388565 12.043666 5.2984331 -233.95242 0 Loop time of 0.041734 on 1 procs for 16 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.95134012 -233.9524162 -233.9524162 Force two-norm initial, final = 0.275201 0.0433377 Force max component initial, final = 0.253133 0.0265016 Final line search alpha, max atom move = 5.95537e-06 1.57827e-07 Iterations, force evaluations = 16 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029825 | 0.029825 | 0.029825 | 0.0 | 71.47 Neigh | 0.0073271 | 0.0073271 | 0.0073271 | 0.0 | 17.56 Comm | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.003146 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 15 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 : 41336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41336 -233.97947 -233.97947 -41.906327 24.046278 1.2901644 -151.05542 -233.97947 0 41385 -233.98195 -233.98195 5.4515149 8.0185855 1.3167537 7.0192054 -233.98195 0 Loop time of 0.0749671 on 1 procs for 49 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.979473633 -233.981951437 -233.981951437 Force two-norm initial, final = 0.348713 0.0254254 Force max component initial, final = 0.332398 0.0176392 Final line search alpha, max atom move = 1.44228e-05 2.54408e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048859 | 0.048859 | 0.048859 | 0.0 | 65.17 Neigh | 0.018813 | 0.018813 | 0.018813 | 0.0 | 25.10 Comm | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.08 Other | | 0.004542 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 41385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41385 -234.01331 -234.01331 -56.551704 21.45203 -10.553345 -180.5538 -234.01331 0 41400 -234.01465 -234.01465 12.178421 -10.977039 51.880418 -4.3681148 -234.01465 0 41433 -234.01547 -234.01547 4.4679495 0.33283982 -0.60481259 13.675821 -234.01547 0 Loop time of 0.0839341 on 1 procs for 48 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013310711 -234.015470389 -234.015470389 Force two-norm initial, final = 0.410065 0.0346679 Force max component initial, final = 0.397232 0.0300941 Final line search alpha, max atom move = 7.86832e-06 2.3679e-07 Iterations, force evaluations = 48 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051197 | 0.051197 | 0.051197 | 0.0 | 61.00 Neigh | 0.024625 | 0.024625 | 0.024625 | 0.0 | 29.34 Comm | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.09 Other | | 0.004885 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 58 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 : 41433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41433 -234.05013 -234.05013 -65.466501 14.872515 -13.463313 -197.8087 -234.05013 0 41500 -234.05296 -234.05296 23.579034 29.645376 0.0202749 41.071452 -234.05296 0 41504 -234.05301 -234.05301 25.723649 35.503384 16.473571 25.193992 -234.05301 0 Loop time of 0.123606 on 1 procs for 71 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.050128121 -234.053008302 -234.053008302 Force two-norm initial, final = 0.446128 0.103122 Force max component initial, final = 0.435096 0.0780572 Final line search alpha, max atom move = 6.22973e-07 4.86275e-08 Iterations, force evaluations = 71 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080977 | 0.080977 | 0.080977 | 0.0 | 65.51 Neigh | 0.029863 | 0.029863 | 0.029863 | 0.0 | 24.16 Comm | 0.0044105 | 0.0044105 | 0.0044105 | 0.0 | 3.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.08 Other | | 0.008229 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 41504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41504 -234.08955 -234.08955 -51.063896 46.82209 3.0498933 -203.06367 -234.08955 0 41536 -234.09238 -234.09238 11.47432 10.796947 7.3409331 16.285081 -234.09238 0 Loop time of 0.0679531 on 1 procs for 32 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.089552594 -234.092383111 -234.092383111 Force two-norm initial, final = 0.471357 0.0534802 Force max component initial, final = 0.446524 0.0358209 Final line search alpha, max atom move = 4.25974e-06 1.52588e-07 Iterations, force evaluations = 32 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047747 | 0.047747 | 0.047747 | 0.0 | 70.26 Neigh | 0.013164 | 0.013164 | 0.013164 | 0.0 | 19.37 Comm | 0.0022864 | 0.0022864 | 0.0022864 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.004693 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 31 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 : 41536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41536 -234.12977 -234.12977 -72.804351 10.402121 -5.4334066 -223.38177 -234.12977 0 41595 -234.13481 -234.13481 17.939344 27.365871 6.6420657 19.810094 -234.13481 0 Loop time of 0.0989809 on 1 procs for 59 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.129771852 -234.134811611 -234.134811611 Force two-norm initial, final = 0.502832 0.0777239 Force max component initial, final = 0.491087 0.0601295 Final line search alpha, max atom move = 1.82519e-06 1.09748e-07 Iterations, force evaluations = 59 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064207 | 0.064207 | 0.064207 | 0.0 | 64.87 Neigh | 0.02479 | 0.02479 | 0.02479 | 0.0 | 25.04 Comm | 0.0035307 | 0.0035307 | 0.0035307 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.09 Other | | 0.006361 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 41595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41595 -234.17243 -234.17243 -72.731952 9.357678 -2.8016274 -224.75191 -234.17243 0 41600 -234.17415 -234.17415 -221.06418 -339.02152 24.417544 -348.58857 -234.17415 0 41615 -234.1754 -234.1754 4.4568609 17.297383 -4.0052717 0.078471807 -234.1754 0 Loop time of 0.0462739 on 1 procs for 20 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172427677 -234.175402923 -234.175402923 Force two-norm initial, final = 0.508055 0.0497164 Force max component initial, final = 0.493946 0.0379972 Final line search alpha, max atom move = 2.78822e-06 1.05945e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033125 | 0.033125 | 0.033125 | 0.0 | 71.59 Neigh | 0.0080578 | 0.0080578 | 0.0080578 | 0.0 | 17.41 Comm | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 3.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.11 Other | | 0.003453 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 41615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41615 -234.20997 -234.20997 -85.610982 -20.88213 -6.8924754 -229.05834 -234.20997 0 41700 -234.21674 -234.21674 2.924993 4.3409934 20.337653 -15.903667 -234.21674 0 41739 -234.21732 -234.21732 1.8554385 -12.30395 3.2436895 14.626576 -234.21732 0 Loop time of 0.200934 on 1 procs for 124 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209972775 -234.217320509 -234.217320509 Force two-norm initial, final = 0.515019 0.0451257 Force max component initial, final = 0.503285 0.0321489 Final line search alpha, max atom move = 4.74629e-06 1.52588e-07 Iterations, force evaluations = 124 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12703 | 0.12703 | 0.12703 | 0.0 | 63.22 Neigh | 0.052876 | 0.052876 | 0.052876 | 0.0 | 26.32 Comm | 0.0074902 | 0.0074902 | 0.0074902 | 0.0 | 3.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.08 Other | | 0.01336 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 41739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41739 -234.24784 -234.24784 -82.690351 -69.926909 11.43175 -189.57589 -234.24784 0 41780 -234.25022 -234.25022 5.0185235 12.881549 3.1263077 -0.952286 -234.25022 0 Loop time of 0.065906 on 1 procs for 41 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247835956 -234.250224395 -234.250224395 Force two-norm initial, final = 0.455425 0.0324562 Force max component initial, final = 0.416415 0.0282893 Final line search alpha, max atom move = 9.6274e-06 2.72352e-07 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045228 | 0.045228 | 0.045228 | 0.0 | 68.63 Neigh | 0.013916 | 0.013916 | 0.013916 | 0.0 | 21.11 Comm | 0.0022793 | 0.0022793 | 0.0022793 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.004424 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 34 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 : 41780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41780 -234.27218 -234.27218 -63.128416 -59.136879 25.41013 -155.6585 -234.27218 0 41800 -234.27346 -234.27346 -10.81464 -11.148868 10.028738 -31.32379 -234.27346 0 41804 -234.27348 -234.27348 2.5555888 -3.6964741 9.3898576 1.9733828 -234.27348 0 Loop time of 0.0465031 on 1 procs for 24 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.272178129 -234.273479995 -234.273479995 Force two-norm initial, final = 0.376324 0.0294382 Force max component initial, final = 0.341832 0.0206126 Final line search alpha, max atom move = 7.62939e-06 1.57262e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030924 | 0.030924 | 0.030924 | 0.0 | 66.50 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 23.31 Comm | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.002975 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 41804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41804 -234.28446 -234.28446 -41.36125 -82.295134 47.456041 -89.244657 -234.28446 0 41827 -234.28516 -234.28516 21.229728 19.857592 10.016662 33.814931 -234.28516 0 Loop time of 0.0464461 on 1 procs for 23 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.28446059 -234.285156957 -234.285156957 Force two-norm initial, final = 0.289455 0.0934044 Force max component initial, final = 0.195951 0.0742541 Final line search alpha, max atom move = 1.02747e-06 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034456 | 0.034456 | 0.034456 | 0.0 | 74.19 Neigh | 0.0069332 | 0.0069332 | 0.0069332 | 0.0 | 14.93 Comm | 0.001528 | 0.001528 | 0.001528 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.13 Other | | 0.00347 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 41827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41827 -234.28477 -234.28477 5.540939 -55.753337 62.093408 10.282746 -234.28477 0 41831 -234.28482 -234.28482 12.846666 -6.8324868 26.27204 19.100443 -234.28482 0 Loop time of 0.0195949 on 1 procs for 4 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.284770059 -234.284820611 -234.284820611 Force two-norm initial, final = 0.187954 0.080528 Force max component initial, final = 0.136316 0.0576642 Final line search alpha, max atom move = 9.81773e-07 5.66132e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01741 | 0.01741 | 0.01741 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001684 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 41831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41831 -234.27515 -234.27515 25.167161 -70.683114 88.704334 57.480264 -234.27515 0 41835 -234.27523 -234.27523 4.0171191 8.5429756 6.3591477 -2.8507661 -234.27523 0 Loop time of 0.0207012 on 1 procs for 4 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275151173 -234.275231111 -234.275231111 Force two-norm initial, final = 0.279966 0.0322712 Force max component initial, final = 0.194733 0.0187631 Final line search alpha, max atom move = 8.45961e-06 1.58728e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0161 | 0.0161 | 0.0161 | 0.0 | 77.77 Neigh | 0.002388 | 0.002388 | 0.002388 | 0.0 | 11.54 Comm | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001551 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41835 -234.25951 -234.25951 40.309695 -39.965807 75.743704 85.15119 -234.25951 0 41857 -234.25995 -234.25995 8.657248 12.49406 11.506669 1.9710152 -234.25995 0 Loop time of 0.045475 on 1 procs for 22 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.259514849 -234.259945701 -234.259945701 Force two-norm initial, final = 0.268255 0.0397712 Force max component initial, final = 0.186941 0.0274401 Final line search alpha, max atom move = 4.93266e-06 1.35353e-07 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030271 | 0.030271 | 0.030271 | 0.0 | 66.57 Neigh | 0.010641 | 0.010641 | 0.010641 | 0.0 | 23.40 Comm | 0.0016 | 0.0016 | 0.0016 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.002928 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41857 -234.24189 -234.24189 62.11483 -19.521494 82.310969 123.55502 -234.24189 0 41869 -234.24257 -234.24257 6.2994234 3.1863513 4.3146182 11.397301 -234.24257 0 Loop time of 0.0238729 on 1 procs for 12 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241893397 -234.242571553 -234.242571553 Force two-norm initial, final = 0.335225 0.0364804 Force max component initial, final = 0.271274 0.0250216 Final line search alpha, max atom move = 7.86081e-06 1.9669e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017633 | 0.017633 | 0.017633 | 0.0 | 73.86 Neigh | 0.0039086 | 0.0039086 | 0.0039086 | 0.0 | 16.37 Comm | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001532 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 41869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41869 -234.22568 -234.22568 68.424698 -13.947613 70.531239 148.69047 -234.22568 0 41895 -234.2267 -234.2267 2.697981 4.1593612 1.5649635 2.3696183 -234.2267 0 Loop time of 0.0469809 on 1 procs for 26 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.225675557 -234.226700329 -234.226700329 Force two-norm initial, final = 0.367458 0.0189655 Force max component initial, final = 0.326506 0.00913687 Final line search alpha, max atom move = 3.05176e-05 2.78835e-07 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035303 | 0.035303 | 0.035303 | 0.0 | 75.14 Neigh | 0.0064623 | 0.0064623 | 0.0064623 | 0.0 | 13.76 Comm | 0.001565 | 0.001565 | 0.001565 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.003603 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 41895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41895 -234.21304 -234.21304 67.004787 0.89670098 59.089473 141.02819 -234.21304 0 41900 -234.2132 -234.2132 103.6718 96.891749 15.530326 198.59332 -234.2132 0 41921 -234.21398 -234.21398 7.9585049 0.58921485 7.6468002 15.639499 -234.21398 0 Loop time of 0.056849 on 1 procs for 26 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 = -234.213042952 -234.213983063 -234.213983063 Force two-norm initial, final = 0.340535 0.0420244 Force max component initial, final = 0.309732 0.0343444 Final line search alpha, max atom move = 4.44287e-06 1.52588e-07 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038263 | 0.038263 | 0.038263 | 0.0 | 67.31 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 21.86 Comm | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 3.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.004056 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 41921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41921 -234.20425 -234.20425 69.729211 10.648823 53.955529 144.58328 -234.20425 0 41938 -234.20507 -234.20507 8.6814799 19.349748 2.0113572 4.6833349 -234.20507 0 Loop time of 0.0352778 on 1 procs for 17 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.204252456 -234.20506676 -234.20506676 Force two-norm initial, final = 0.346669 0.0458491 Force max component initial, final = 0.317587 0.042516 Final line search alpha, max atom move = 3.58895e-06 1.52588e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024931 | 0.024931 | 0.024931 | 0.0 | 70.67 Neigh | 0.0066869 | 0.0066869 | 0.0066869 | 0.0 | 18.96 Comm | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002405 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41938 -234.19927 -234.19927 61.283706 37.656501 34.791281 111.40334 -234.19927 0 41978 -234.20014 -234.20014 6.2592821 8.5787608 7.0755767 3.1235087 -234.20014 0 Loop time of 0.0769401 on 1 procs for 40 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.199268401 -234.200143796 -234.200143796 Force two-norm initial, final = 0.273786 0.0293934 Force max component initial, final = 0.244743 0.018849 Final line search alpha, max atom move = 7.08661e-06 1.33576e-07 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048697 | 0.048697 | 0.048697 | 0.0 | 63.29 Neigh | 0.020198 | 0.020198 | 0.020198 | 0.0 | 26.25 Comm | 0.002845 | 0.002845 | 0.002845 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.08 Other | | 0.005135 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41978 -234.19771 -234.19771 41.28507 24.985381 25.240326 73.629504 -234.19771 0 41994 -234.19795 -234.19795 14.957463 20.510055 2.6130768 21.749256 -234.19795 0 Loop time of 0.0459909 on 1 procs for 16 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197712691 -234.197951895 -234.197951895 Force two-norm initial, final = 0.183467 0.0683532 Force max component initial, final = 0.16178 0.0477865 Final line search alpha, max atom move = 1.35028e-06 6.45253e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031095 | 0.031095 | 0.031095 | 0.0 | 67.61 Neigh | 0.0099471 | 0.0099471 | 0.0099471 | 0.0 | 21.63 Comm | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.10 Other | | 0.003246 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 41994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41994 -234.1979 -234.1979 26.39481 25.306391 6.0774767 47.800563 -234.1979 0 41995 -234.1979 -234.1979 26.39481 25.306391 6.0774767 47.800563 -234.1979 0 Loop time of 0.0134368 on 1 procs for 1 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.19789688 -234.19789688 -234.19789688 Force two-norm initial, final = 0.121157 0.121157 Force max component initial, final = 0.105035 0.105035 Final line search alpha, max atom move = 7.26365e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01144 | 0.01144 | 0.01144 | 0.0 | 85.14 Neigh | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 4.65 Comm | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.0009952 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 41995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41995 -234.19984 -234.19984 13.710931 17.345418 -5.0008793 28.788255 -234.19984 0 41996 -234.19984 -234.19984 13.710931 17.345418 -5.0008793 28.788255 -234.19984 0 Loop time of 0.0169539 on 1 procs for 1 steps with 116 atoms 118.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.199836548 -234.199836548 -234.199836548 Force two-norm initial, final = 0.0796176 0.0796176 Force max component initial, final = 0.0632583 0.0632583 Final line search alpha, max atom move = 1.20607e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014202 | 0.014202 | 0.014202 | 0.0 | 83.77 Neigh | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 5.04 Comm | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.0014 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 41996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41996 -234.20395 -234.20395 -16.818318 5.0275286 -29.495609 -25.986875 -234.20395 0 42000 -234.20406 -234.20406 -97.006136 -165.36353 -21.107462 -104.54741 -234.20406 0 42010 -234.20439 -234.20439 16.47584 22.623923 11.517442 15.286153 -234.20439 0 Loop time of 0.0294271 on 1 procs for 14 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203951114 -234.204389629 -234.204389629 Force two-norm initial, final = 0.103144 0.0659682 Force max component initial, final = 0.0648126 0.0497085 Final line search alpha, max atom move = 2.46986e-06 1.22773e-07 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022161 | 0.022161 | 0.022161 | 0.0 | 75.31 Neigh | 0.0042017 | 0.0042017 | 0.0042017 | 0.0 | 14.28 Comm | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 3.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002072 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 42010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42010 -234.21149 -234.21149 -25.095695 15.48345 -25.404596 -65.365938 -234.21149 0 42023 -234.2119 -234.2119 1.207479 -1.0375975 9.2711012 -4.6110666 -234.2119 0 Loop time of 0.028857 on 1 procs for 13 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.211488884 -234.211901551 -234.211901551 Force two-norm initial, final = 0.165143 0.0266177 Force max component initial, final = 0.14362 0.0203698 Final line search alpha, max atom move = 1.49818e-05 3.05176e-07 Iterations, force evaluations = 13 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021856 | 0.021856 | 0.021856 | 0.0 | 75.74 Neigh | 0.0039532 | 0.0039532 | 0.0039532 | 0.0 | 13.70 Comm | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002088 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 42023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42023 -234.22218 -234.22218 -45.466158 1.9461037 -37.969596 -100.37498 -234.22218 0 42034 -234.22278 -234.22278 -0.84212803 -15.911668 13.003215 0.38206938 -234.22278 0 Loop time of 0.0297771 on 1 procs for 11 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.222182859 -234.222783695 -234.222783695 Force two-norm initial, final = 0.242272 0.0492827 Force max component initial, final = 0.220524 0.034948 Final line search alpha, max atom move = 3.9327e-06 1.3744e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021433 | 0.021433 | 0.021433 | 0.0 | 71.98 Neigh | 0.0052938 | 0.0052938 | 0.0052938 | 0.0 | 17.78 Comm | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001991 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 42034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42034 -234.23586 -234.23586 -48.567965 -2.6869571 -41.775975 -101.24096 -234.23586 0 42045 -234.23669 -234.23669 2.5823708 -7.4589 15.220402 -0.014389248 -234.23669 0 Loop time of 0.0275409 on 1 procs for 11 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235863176 -234.236694224 -234.236694224 Force two-norm initial, final = 0.248838 0.0451118 Force max component initial, final = 0.222401 0.0334334 Final line search alpha, max atom move = 4.72094e-06 1.57837e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019681 | 0.019681 | 0.019681 | 0.0 | 71.46 Neigh | 0.0050714 | 0.0050714 | 0.0050714 | 0.0 | 18.41 Comm | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.00185 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 42045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42045 -234.25144 -234.25144 -41.934235 15.824666 -44.243007 -97.384365 -234.25144 0 42056 -234.25242 -234.25242 4.7910999 6.870486 10.119551 -2.6167378 -234.25242 0 Loop time of 0.0292099 on 1 procs for 11 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251443939 -234.252422618 -234.252422618 Force two-norm initial, final = 0.245926 0.0402889 Force max component initial, final = 0.2139 0.0222261 Final line search alpha, max atom move = 4.27052e-06 9.49169e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023187 | 0.023187 | 0.023187 | 0.0 | 79.38 Neigh | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 9.79 Comm | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002221 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 42056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42056 -234.26686 -234.26686 -29.956363 44.34739 -51.270978 -82.945502 -234.26686 0 42085 -234.26789 -234.26789 3.3743351 3.737902 3.1197149 3.2653884 -234.26789 0 Loop time of 0.0656879 on 1 procs for 29 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266855222 -234.267894994 -234.267894994 Force two-norm initial, final = 0.239578 0.0200199 Force max component initial, final = 0.182163 0.00820622 Final line search alpha, max atom move = 3.05176e-05 2.50434e-07 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042209 | 0.042209 | 0.042209 | 0.0 | 64.26 Neigh | 0.016573 | 0.016573 | 0.016573 | 0.0 | 25.23 Comm | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.10 Other | | 0.004446 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 42085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42085 -234.27842 -234.27842 -13.631719 58.04683 -55.395908 -43.546079 -234.27842 0 42099 -234.27868 -234.27868 6.1548426 3.3766886 5.0039853 10.083854 -234.27868 0 Loop time of 0.0331008 on 1 procs for 14 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.278422493 -234.278684603 -234.278684603 Force two-norm initial, final = 0.203677 0.0299897 Force max component initial, final = 0.127469 0.0221455 Final line search alpha, max atom move = 7.24313e-06 1.60403e-07 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02416 | 0.02416 | 0.02416 | 0.0 | 72.99 Neigh | 0.0055962 | 0.0055962 | 0.0055962 | 0.0 | 16.91 Comm | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002249 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 42099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42099 -234.28145 -234.28145 12.44305 71.791096 -46.061997 11.600051 -234.28145 0 42100 -234.28146 -234.28146 -46.204648 -33.393592 -58.756547 -46.463806 -234.28146 0 42122 -234.2816 -234.2816 7.2474211 9.1318146 7.2087933 5.4016555 -234.2816 0 Loop time of 0.0444908 on 1 procs for 23 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281452962 -234.281595403 -234.281595403 Force two-norm initial, final = 0.189684 0.0296683 Force max component initial, final = 0.157643 0.0200471 Final line search alpha, max atom move = 1.14995e-05 2.30531e-07 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032939 | 0.032939 | 0.032939 | 0.0 | 74.04 Neigh | 0.0067546 | 0.0067546 | 0.0067546 | 0.0 | 15.18 Comm | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 3.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.003274 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 42122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42122 -234.27349 -234.27349 38.685542 83.005792 -32.374317 65.42515 -234.27349 0 42135 -234.27369 -234.27369 6.6059652 -2.0407312 14.558198 7.3004292 -234.27369 0 Loop time of 0.0350261 on 1 procs for 13 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273489703 -234.273686869 -234.273686869 Force two-norm initial, final = 0.245021 0.037664 Force max component initial, final = 0.182271 0.0319799 Final line search alpha, max atom move = 4.77138e-06 1.52588e-07 Iterations, force evaluations = 13 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026922 | 0.026922 | 0.026922 | 0.0 | 76.86 Neigh | 0.0041907 | 0.0041907 | 0.0041907 | 0.0 | 11.96 Comm | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002762 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 42135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42135 -234.25346 -234.25346 61.896208 67.596348 -11.288856 129.38113 -234.25346 0 42167 -234.25427 -234.25427 3.6201582 10.959534 -5.6473075 5.5482481 -234.25427 0 Loop time of 0.053262 on 1 procs for 32 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253456278 -234.254272823 -234.254272823 Force two-norm initial, final = 0.32741 0.0299906 Force max component initial, final = 0.284127 0.0240701 Final line search alpha, max atom move = 1.26786e-05 3.05176e-07 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038392 | 0.038392 | 0.038392 | 0.0 | 72.08 Neigh | 0.00911 | 0.00911 | 0.00911 | 0.0 | 17.10 Comm | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.003879 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 26 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 : 42167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42167 -234.22286 -234.22286 78.229869 67.645637 -17.980572 185.02454 -234.22286 0 42200 -234.22457 -234.22457 4.0994213 6.2115701 2.2667031 3.8199908 -234.22457 0 42237 -234.22467 -234.22467 -0.067402851 0.92584394 -1.795097 0.66704455 -234.22467 0 Loop time of 0.119812 on 1 procs for 70 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 = -234.222858534 -234.224665055 -234.224665055 Force two-norm initial, final = 0.444269 0.00546444 Force max component initial, final = 0.406381 0.00394424 Final line search alpha, max atom move = 0.000244141 9.6295e-07 Iterations, force evaluations = 70 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08036 | 0.08036 | 0.08036 | 0.0 | 67.07 Neigh | 0.026206 | 0.026206 | 0.026206 | 0.0 | 21.87 Comm | 0.0043607 | 0.0043607 | 0.0043607 | 0.0 | 3.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.09 Other | | 0.008753 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 42237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42237 -234.18499 -234.18499 86.62913 38.452702 -2.8074879 224.24218 -234.18499 0 42254 -234.18734 -234.18734 12.413062 9.2062613 4.8146564 23.218268 -234.18734 0 Loop time of 0.0379641 on 1 procs for 17 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184985369 -234.187335681 -234.187335681 Force two-norm initial, final = 0.513135 0.0588574 Force max component initial, final = 0.492616 0.050994 Final line search alpha, max atom move = 2.99227e-06 1.52588e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026359 | 0.026359 | 0.026359 | 0.0 | 69.43 Neigh | 0.0075037 | 0.0075037 | 0.0075037 | 0.0 | 19.77 Comm | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.12 Other | | 0.00274 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42254 -234.14179 -234.14179 104.93445 25.532397 11.64647 277.62449 -234.14179 0 42271 -234.14537 -234.14537 14.452734 16.584461 10.07468 16.699062 -234.14537 0 Loop time of 0.0400779 on 1 procs for 17 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.141787236 -234.14537078 -234.14537078 Force two-norm initial, final = 0.627954 0.064562 Force max component initial, final = 0.610006 0.0366802 Final line search alpha, max atom move = 1.63263e-06 5.98853e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028954 | 0.028954 | 0.028954 | 0.0 | 72.24 Neigh | 0.0067685 | 0.0067685 | 0.0067685 | 0.0 | 16.89 Comm | 0.001344 | 0.001344 | 0.001344 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002977 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 42271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42271 -234.09756 -234.09756 106.53487 13.73591 22.115979 283.75271 -234.09756 0 42300 -234.10326 -234.10326 -70.242538 -179.88118 27.690491 -58.53692 -234.10326 0 42307 -234.10353 -234.10353 6.5877769 12.792029 0.53542388 6.4358779 -234.10353 0 Loop time of 0.0733099 on 1 procs for 36 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.09756427 -234.103533112 -234.103533112 Force two-norm initial, final = 0.641965 0.0383569 Force max component initial, final = 0.623625 0.0281293 Final line search alpha, max atom move = 5.42452e-06 1.52588e-07 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05088 | 0.05088 | 0.05088 | 0.0 | 69.40 Neigh | 0.014224 | 0.014224 | 0.014224 | 0.0 | 19.40 Comm | 0.0025744 | 0.0025744 | 0.0025744 | 0.0 | 3.51 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.09 Other | | 0.005543 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 29 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 : 42307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42307 -234.05787 -234.05787 91.164924 -3.7917808 14.197554 263.089 -234.05787 0 42342 -234.06221 -234.06221 19.048249 24.744836 16.539906 15.860006 -234.06221 0 Loop time of 0.0675042 on 1 procs for 35 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.057865482 -234.062209562 -234.062209562 Force two-norm initial, final = 0.594254 0.0840019 Force max component initial, final = 0.578373 0.0544258 Final line search alpha, max atom move = 1.06364e-06 5.78894e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044183 | 0.044183 | 0.044183 | 0.0 | 65.45 Neigh | 0.016317 | 0.016317 | 0.016317 | 0.0 | 24.17 Comm | 0.0024338 | 0.0024338 | 0.0024338 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004512 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42342 -234.02062 -234.02062 94.549439 3.6517334 29.370203 250.62638 -234.02062 0 42400 -234.02471 -234.02471 0.5093971 -17.077961 -13.844238 32.45039 -234.02471 0 42422 -234.02495 -234.02495 7.184155 1.3386498 10.141976 10.07184 -234.02495 0 Loop time of 0.127481 on 1 procs for 80 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 = -234.02062475 -234.024946423 -234.024946423 Force two-norm initial, final = 0.567131 0.0329603 Force max component initial, final = 0.551105 0.0223074 Final line search alpha, max atom move = 6.84024e-06 1.52588e-07 Iterations, force evaluations = 80 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078046 | 0.078046 | 0.078046 | 0.0 | 61.22 Neigh | 0.036714 | 0.036714 | 0.036714 | 0.0 | 28.80 Comm | 0.0049808 | 0.0049808 | 0.0049808 | 0.0 | 3.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.07 Other | | 0.007629 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 96 Dangerous builds = 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 : 42422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42422 -234.03466 -234.03466 -13.488135 -10.470706 17.432895 -47.426595 -234.03466 0 42433 -234.0348 -234.0348 5.5430455 4.2034169 5.414704 7.0110156 -234.0348 0 Loop time of 0.0285602 on 1 procs for 11 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.034661735 -234.034798157 -234.034798157 Force two-norm initial, final = 0.116318 0.024226 Force max component initial, final = 0.104314 0.0154215 Final line search alpha, max atom move = 1.82644e-05 2.81663e-07 Iterations, force evaluations = 11 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021348 | 0.021348 | 0.021348 | 0.0 | 74.75 Neigh | 0.0041811 | 0.0041811 | 0.0041811 | 0.0 | 14.64 Comm | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002078 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 42433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42433 -233.9972 -233.9972 73.259195 -15.504559 18.607626 216.67452 -233.9972 0 42478 -233.99898 -233.99898 11.68789 6.77472 16.068761 12.22019 -233.99898 0 Loop time of 0.0858908 on 1 procs for 45 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.997196463 -233.998984235 -233.998984235 Force two-norm initial, final = 0.489894 0.0473709 Force max component initial, final = 0.476543 0.0353495 Final line search alpha, max atom move = 4.31655e-06 1.52588e-07 Iterations, force evaluations = 45 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05789 | 0.05789 | 0.05789 | 0.0 | 67.40 Neigh | 0.018791 | 0.018791 | 0.018791 | 0.0 | 21.88 Comm | 0.0030518 | 0.0030518 | 0.0030518 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.09 Other | | 0.006078 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 42478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42478 -233.96603 -233.96603 72.09603 -10.962085 29.428675 197.8215 -233.96603 0 42499 -233.9674 -233.9674 8.8403637 13.899097 13.318276 -0.69628154 -233.9674 0 Loop time of 0.042516 on 1 procs for 21 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.966032438 -233.967397916 -233.967397916 Force two-norm initial, final = 0.449084 0.0455894 Force max component initial, final = 0.435164 0.0305871 Final line search alpha, max atom move = 4.29125e-06 1.31257e-07 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029454 | 0.029454 | 0.029454 | 0.0 | 69.28 Neigh | 0.0086696 | 0.0086696 | 0.0086696 | 0.0 | 20.39 Comm | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002859 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42499 -233.93962 -233.93962 57.009671 -7.8571764 25.893675 152.99251 -233.93962 0 42500 -233.93965 -233.93965 -61.136636 -97.324113 -75.642418 -10.443376 -233.93965 0 42579 -233.94206 -233.94206 2.6750491 2.442678 -2.6712927 8.2537621 -233.94206 0 Loop time of 0.126433 on 1 procs for 80 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.939615993 -233.942059677 -233.942059677 Force two-norm initial, final = 0.350898 0.0236763 Force max component initial, final = 0.336614 0.0181597 Final line search alpha, max atom move = 1.52588e-05 2.77095e-07 Iterations, force evaluations = 80 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082189 | 0.082189 | 0.082189 | 0.0 | 65.01 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 24.39 Comm | 0.0047412 | 0.0047412 | 0.0047412 | 0.0 | 3.75 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.08 Other | | 0.008554 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 78 Dangerous builds = 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 : 42579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42579 -233.92088 -233.92088 34.988201 -23.535736 7.8823664 120.61797 -233.92088 0 42598 -233.92127 -233.92127 1.1870391 2.7985008 1.0676808 -0.30506426 -233.92127 0 Loop time of 0.035383 on 1 procs for 19 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.920875709 -233.9212705 -233.9212705 Force two-norm initial, final = 0.274717 0.0106841 Force max component initial, final = 0.265435 0.00616005 Final line search alpha, max atom move = 6.10352e-05 3.75979e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024958 | 0.024958 | 0.024958 | 0.0 | 70.54 Neigh | 0.0067575 | 0.0067575 | 0.0067575 | 0.0 | 19.10 Comm | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002404 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42598 -233.90537 -233.90537 21.425661 -23.360045 8.8596041 78.777423 -233.90537 0 42600 -233.90539 -233.90539 -6.3276321 -5.1928685 -1.1060502 -12.683978 -233.90539 0 42624 -233.90571 -233.90571 6.2328055 7.4001855 4.9202026 6.3780284 -233.90571 0 Loop time of 0.0458531 on 1 procs for 26 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.905373312 -233.905706226 -233.905706226 Force two-norm initial, final = 0.185706 0.025872 Force max component initial, final = 0.173378 0.0162897 Final line search alpha, max atom move = 1.18172e-05 1.92498e-07 Iterations, force evaluations = 26 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033584 | 0.033584 | 0.033584 | 0.0 | 73.24 Neigh | 0.0071924 | 0.0071924 | 0.0071924 | 0.0 | 15.69 Comm | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 3.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.00346 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14939 ave 14939 max 14939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14939 Ave neighs/atom = 128.784 Neighbor list builds = 17 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 : 42624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42624 -233.89573 -233.89573 17.18746 -11.581571 9.5324689 53.611481 -233.89573 0 42642 -233.89587 -233.89587 3.8516179 8.111207 -0.54961278 3.9932594 -233.89587 0 Loop time of 0.0359449 on 1 procs for 18 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 = -233.895729267 -233.895866522 -233.895866522 Force two-norm initial, final = 0.124126 0.0231817 Force max component initial, final = 0.117999 0.0178553 Final line search alpha, max atom move = 1.70917e-05 3.05176e-07 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026759 | 0.026759 | 0.026759 | 0.0 | 74.44 Neigh | 0.0053868 | 0.0053868 | 0.0053868 | 0.0 | 14.99 Comm | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.11 Other | | 0.002611 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 42642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42642 -233.89217 -233.89217 7.8084195 1.3040181 0.63816482 21.483076 -233.89217 0 42644 -233.89217 -233.89217 -0.28992851 -5.2324967 -5.7835598 10.146271 -233.89217 0 Loop time of 0.0202999 on 1 procs for 2 steps with 116 atoms 118.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.892165737 -233.892165761 -233.892165761 Force two-norm initial, final = 0.050639 0.033329 Force max component initial, final = 0.0472861 0.0223329 Final line search alpha, max atom move = 6.83244e-06 1.52588e-07 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016764 | 0.016764 | 0.016764 | 0.0 | 82.58 Neigh | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 6.55 Comm | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.0016 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 42644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42644 -233.89496 -233.89496 -2.6727054 2.0244315 -8.2010583 -1.8414893 -233.89496 0 42647 -233.89496 -233.89496 1.2889542 0.24708899 2.8413221 0.77845152 -233.89496 0 Loop time of 0.0212109 on 1 procs for 3 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.894955018 -233.894955792 -233.894955792 Force two-norm initial, final = 0.0233209 0.014863 Force max component initial, final = 0.0180516 0.00625426 Final line search alpha, max atom move = 3.05176e-05 1.90865e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018638 | 0.018638 | 0.018638 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001929 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 42647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42647 -233.90395 -233.90395 -7.849582 19.949464 -2.9818529 -40.516357 -233.90395 0 42653 -233.90397 -233.90397 4.3962398 4.4362346 8.8694737 -0.11698897 -233.90397 0 Loop time of 0.0263519 on 1 procs for 6 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.903954485 -233.903965975 -233.903965975 Force two-norm initial, final = 0.100226 0.0242778 Force max component initial, final = 0.0891809 0.0195226 Final line search alpha, max atom move = 1.56319e-05 3.05176e-07 Iterations, force evaluations = 6 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020451 | 0.020451 | 0.020451 | 0.0 | 77.61 Neigh | 0.0029135 | 0.0029135 | 0.0029135 | 0.0 | 11.06 Comm | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002139 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 42653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42653 -233.91839 -233.91839 -13.181249 31.315975 -0.16636249 -70.693359 -233.91839 0 42662 -233.91865 -233.91865 5.3978404 1.6662183 10.198351 4.3289518 -233.91865 0 Loop time of 0.031759 on 1 procs for 9 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.9183923 -233.918646689 -233.918646689 Force two-norm initial, final = 0.174327 0.0276886 Force max component initial, final = 0.155599 0.0224463 Final line search alpha, max atom move = 1.01714e-05 2.2831e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023193 | 0.023193 | 0.023193 | 0.0 | 73.03 Neigh | 0.004998 | 0.004998 | 0.004998 | 0.0 | 15.74 Comm | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.11 Other | | 0.002468 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 42662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42662 -233.93796 -233.93796 -23.348705 28.887153 -1.5114361 -97.421833 -233.93796 0 42676 -233.93839 -233.93839 8.7475761 12.85433 10.909615 2.4787839 -233.93839 0 Loop time of 0.0428362 on 1 procs for 14 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.937959716 -233.938391822 -233.938391822 Force two-norm initial, final = 0.228458 0.0418723 Force max component initial, final = 0.214415 0.0282847 Final line search alpha, max atom move = 4.95537e-06 1.40161e-07 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02863 | 0.02863 | 0.02863 | 0.0 | 66.84 Neigh | 0.0097222 | 0.0097222 | 0.0097222 | 0.0 | 22.70 Comm | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.002907 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 42676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42676 -233.96194 -233.96194 -32.989288 34.120405 -2.7134619 -130.37481 -233.96194 0 42700 -233.96312 -233.96312 -7.705218 5.1011053 -15.743551 -12.473208 -233.96312 0 42723 -233.9633 -233.9633 4.6394547 4.3722441 1.6028334 7.9432865 -233.9633 0 Loop time of 0.098316 on 1 procs for 47 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.961939022 -233.963301341 -233.963301341 Force two-norm initial, final = 0.304021 0.0230311 Force max component initial, final = 0.286912 0.0174831 Final line search alpha, max atom move = 1.93115e-05 3.37624e-07 Iterations, force evaluations = 47 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061674 | 0.061674 | 0.061674 | 0.0 | 62.73 Neigh | 0.026316 | 0.026316 | 0.026316 | 0.0 | 26.77 Comm | 0.0037155 | 0.0037155 | 0.0037155 | 0.0 | 3.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.08 Other | | 0.006511 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 42723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42723 -233.99157 -233.99157 -50.745032 19.31358 -13.070176 -158.4785 -233.99157 0 42739 -233.99254 -233.99254 21.851065 30.173577 14.299058 21.08056 -233.99254 0 Loop time of 0.0386751 on 1 procs for 16 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.991566125 -233.992542363 -233.992542363 Force two-norm initial, final = 0.359352 0.0906413 Force max component initial, final = 0.348706 0.0663695 Final line search alpha, max atom move = 1.14953e-06 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028219 | 0.028219 | 0.028219 | 0.0 | 72.96 Neigh | 0.006464 | 0.006464 | 0.006464 | 0.0 | 16.71 Comm | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002731 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 42739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42739 -234.02405 -234.02405 -41.508794 43.058779 -0.10837065 -167.47679 -234.02405 0 42783 -234.02705 -234.02705 -4.2838592 -2.5894675 -3.2098545 -7.0522555 -234.02705 0 Loop time of 0.080894 on 1 procs for 44 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.024053503 -234.0270508 -234.0270508 Force two-norm initial, final = 0.391027 0.024893 Force max component initial, final = 0.368425 0.0155173 Final line search alpha, max atom move = 1.6439e-05 2.5509e-07 Iterations, force evaluations = 44 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053443 | 0.053443 | 0.053443 | 0.0 | 66.07 Neigh | 0.01912 | 0.01912 | 0.01912 | 0.0 | 23.64 Comm | 0.0028899 | 0.0028899 | 0.0028899 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.09 Other | | 0.005367 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 42783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42783 -234.06192 -234.06192 -73.125937 13.267453 -17.021584 -215.62368 -234.06192 0 42800 -234.06393 -234.06393 -55.66979 -108.7046 -110.55487 52.250103 -234.06393 0 42840 -234.06512 -234.06512 10.14095 15.624773 3.0613051 11.736773 -234.06512 0 Loop time of 0.079078 on 1 procs for 57 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.061924541 -234.06512447 -234.06512447 Force two-norm initial, final = 0.487635 0.0458024 Force max component initial, final = 0.474261 0.0343502 Final line search alpha, max atom move = 3.65765e-06 1.25641e-07 Iterations, force evaluations = 57 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053115 | 0.053115 | 0.053115 | 0.0 | 67.17 Neigh | 0.018566 | 0.018566 | 0.018566 | 0.0 | 23.48 Comm | 0.0027332 | 0.0027332 | 0.0027332 | 0.0 | 3.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.06 Other | | 0.004596 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42840 -234.10187 -234.10187 -64.328062 29.095282 -10.358585 -211.72088 -234.10187 0 42888 -234.10521 -234.10521 -6.922243 -8.1263795 -7.5294046 -5.1109449 -234.10521 0 Loop time of 0.083864 on 1 procs for 48 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 = -234.101870144 -234.105208853 -234.105208853 Force two-norm initial, final = 0.482841 0.0321601 Force max component initial, final = 0.465548 0.0178597 Final line search alpha, max atom move = 1.52776e-05 2.72854e-07 Iterations, force evaluations = 48 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057181 | 0.057181 | 0.057181 | 0.0 | 68.18 Neigh | 0.017966 | 0.017966 | 0.017966 | 0.0 | 21.42 Comm | 0.002835 | 0.002835 | 0.002835 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.09 Other | | 0.00581 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 42888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42888 -234.14233 -234.14233 -88.363839 -6.8121998 -20.316209 -237.96311 -234.14233 0 42900 -234.14457 -234.14457 -19.986962 -29.10499 27.990785 -58.846682 -234.14457 0 42929 -234.14602 -234.14602 10.599357 15.113798 3.9759164 12.708355 -234.14602 0 Loop time of 0.073863 on 1 procs for 41 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.142334707 -234.146022389 -234.146022389 Force two-norm initial, final = 0.53637 0.0481687 Force max component initial, final = 0.523138 0.0332088 Final line search alpha, max atom move = 4.11881e-06 1.36781e-07 Iterations, force evaluations = 41 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048254 | 0.048254 | 0.048254 | 0.0 | 65.33 Neigh | 0.018288 | 0.018288 | 0.018288 | 0.0 | 24.76 Comm | 0.0026314 | 0.0026314 | 0.0026314 | 0.0 | 3.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.10 Other | | 0.004594 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42929 -234.1818 -234.1818 -75.548661 -1.8261369 -6.097454 -218.72239 -234.1818 0 42952 -234.18459 -234.18459 11.114264 7.2115542 9.6509684 16.480269 -234.18459 0 Loop time of 0.0461619 on 1 procs for 23 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.181799626 -234.184593388 -234.184593388 Force two-norm initial, final = 0.49348 0.0528049 Force max component initial, final = 0.480693 0.0362304 Final line search alpha, max atom move = 3.33315e-06 1.20761e-07 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031794 | 0.031794 | 0.031794 | 0.0 | 68.87 Neigh | 0.0096872 | 0.0096872 | 0.0096872 | 0.0 | 20.99 Comm | 0.00157 | 0.00157 | 0.00157 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.10 Other | | 0.003066 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 22 Dangerous builds = 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 : 42952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42952 -234.21604 -234.21604 -73.212822 -29.601272 5.4016454 -195.43884 -234.21604 0 43000 -234.22149 -234.22149 9.5925566 27.717036 45.874224 -44.813591 -234.22149 0 43023 -234.22268 -234.22268 8.0882864 8.2686059 8.4999691 7.4962844 -234.22268 0 Loop time of 0.119528 on 1 procs for 71 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 = -234.216042802 -234.222681844 -234.222681844 Force two-norm initial, final = 0.44665 0.0334966 Force max component initial, final = 0.429412 0.0186691 Final line search alpha, max atom move = 9.39871e-06 1.75466e-07 Iterations, force evaluations = 71 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073581 | 0.073581 | 0.073581 | 0.0 | 61.56 Neigh | 0.033802 | 0.033802 | 0.033802 | 0.0 | 28.28 Comm | 0.0045745 | 0.0045745 | 0.0045745 | 0.0 | 3.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.09 Other | | 0.007442 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 80 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 : 43023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43023 -234.24924 -234.24924 -69.278391 -46.111248 14.886974 -176.6109 -234.24924 0 43044 -234.25121 -234.25121 14.870481 11.022389 15.747818 17.841237 -234.25121 0 Loop time of 0.0408988 on 1 procs for 21 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249242464 -234.251207123 -234.251207123 Force two-norm initial, final = 0.412301 0.0646246 Force max component initial, final = 0.387941 0.0391987 Final line search alpha, max atom move = 2.27868e-06 8.93211e-08 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027714 | 0.027714 | 0.027714 | 0.0 | 67.76 Neigh | 0.0090544 | 0.0090544 | 0.0090544 | 0.0 | 22.14 Comm | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.00268 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 22 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 : 43044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43044 -234.26831 -234.26831 -44.379689 -54.976328 35.760494 -113.92323 -234.26831 0 43059 -234.26935 -234.26935 14.345026 18.984621 7.7033451 16.347114 -234.26935 0 Loop time of 0.035548 on 1 procs for 15 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.268308017 -234.269350704 -234.269350704 Force two-norm initial, final = 0.298876 0.0646449 Force max component initial, final = 0.250186 0.0416909 Final line search alpha, max atom move = 1.82999e-06 7.62939e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026888 | 0.026888 | 0.026888 | 0.0 | 75.64 Neigh | 0.0048902 | 0.0048902 | 0.0048902 | 0.0 | 13.76 Comm | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002571 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 43059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43059 -234.27525 -234.27525 -20.11883 -51.211384 42.646094 -51.791199 -234.27525 0 43070 -234.27602 -234.27602 28.814961 30.61374 19.572226 36.258917 -234.27602 0 Loop time of 0.0339451 on 1 procs for 11 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275251399 -234.276016329 -234.276016329 Force two-norm initial, final = 0.191053 0.117066 Force max component initial, final = 0.113722 0.0796205 Final line search alpha, max atom move = 6.47338e-07 5.15414e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025019 | 0.025019 | 0.025019 | 0.0 | 73.70 Neigh | 0.0052741 | 0.0052741 | 0.0052741 | 0.0 | 15.54 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.13 Other | | 0.002528 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 43070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43070 -234.27108 -234.27108 21.02788 -38.383018 68.606635 32.860023 -234.27108 0 43100 -234.27247 -234.27247 -26.385619 39.615468 -14.464444 -104.30788 -234.27247 0 43119 -234.27272 -234.27272 24.217945 40.22064 -3.128046 35.56124 -234.27272 0 Loop time of 0.082442 on 1 procs for 49 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27107559 -234.272724636 -234.272724636 Force two-norm initial, final = 0.189901 0.119422 Force max component initial, final = 0.150626 0.0883322 Final line search alpha, max atom move = 4.95049e-07 4.37287e-08 Iterations, force evaluations = 49 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055512 | 0.055512 | 0.055512 | 0.0 | 67.33 Neigh | 0.018234 | 0.018234 | 0.018234 | 0.0 | 22.12 Comm | 0.0029039 | 0.0029039 | 0.0029039 | 0.0 | 3.52 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.09 Other | | 0.005693 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 43119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43119 -234.25875 -234.25875 42.066262 -21.98469 56.507112 91.676366 -234.25875 0 43129 -234.25907 -234.25907 4.8992411 16.489262 -1.3794369 -0.41210153 -234.25907 0 Loop time of 0.029767 on 1 procs for 10 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258745356 -234.259072868 -234.259072868 Force two-norm initial, final = 0.244527 0.0419101 Force max component initial, final = 0.201271 0.0362146 Final line search alpha, max atom move = 4.21344e-06 1.52588e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023032 | 0.023032 | 0.023032 | 0.0 | 77.38 Neigh | 0.0034599 | 0.0034599 | 0.0034599 | 0.0 | 11.62 Comm | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002281 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43129 -234.23997 -234.23997 43.73794 -31.196597 62.175825 100.23459 -234.23997 0 43138 -234.24049 -234.24049 10.785932 32.928544 0.78851032 -1.3592578 -234.24049 0 Loop time of 0.0212829 on 1 procs for 9 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.239970522 -234.24049398 -234.24049398 Force two-norm initial, final = 0.272084 0.0774542 Force max component initial, final = 0.22008 0.0723307 Final line search alpha, max atom move = 1.05479e-06 7.62939e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016585 | 0.016585 | 0.016585 | 0.0 | 77.93 Neigh | 0.0026157 | 0.0026157 | 0.0026157 | 0.0 | 12.29 Comm | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.13 Other | | 0.001413 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43138 -234.22028 -234.22028 64.023955 0.98499237 63.790619 127.29625 -234.22028 0 43152 -234.22099 -234.22099 6.5801907 5.1606415 9.5800411 4.9998894 -234.22099 0 Loop time of 0.0358651 on 1 procs for 14 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 = -234.220279952 -234.220986381 -234.220986381 Force two-norm initial, final = 0.317277 0.0437259 Force max component initial, final = 0.279523 0.0210385 Final line search alpha, max atom move = 3.62639e-06 7.62939e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02539 | 0.02539 | 0.02539 | 0.0 | 70.79 Neigh | 0.0067546 | 0.0067546 | 0.0067546 | 0.0 | 18.83 Comm | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002472 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43152 -234.20283 -234.20283 66.911652 -12.692068 68.126505 145.30052 -234.20283 0 43176 -234.20397 -234.20397 25.375418 21.750462 31.832783 22.54301 -234.20397 0 Loop time of 0.0467639 on 1 procs for 24 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202830925 -234.203973864 -234.203973864 Force two-norm initial, final = 0.357614 0.100371 Force max component initial, final = 0.319105 0.0699156 Final line search alpha, max atom move = 7.43733e-07 5.19985e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033156 | 0.033156 | 0.033156 | 0.0 | 70.90 Neigh | 0.0087585 | 0.0087585 | 0.0087585 | 0.0 | 18.73 Comm | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.12 Other | | 0.003151 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 22 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 : 43176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43176 -234.18926 -234.18926 87.967274 17.014633 83.705736 163.18145 -234.18926 0 43195 -234.19055 -234.19055 6.6273992 7.1954795 9.6255418 3.0611762 -234.19055 0 Loop time of 0.041743 on 1 procs for 19 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.189258404 -234.190554414 -234.190554414 Force two-norm initial, final = 0.412151 0.0345201 Force max component initial, final = 0.358413 0.0211451 Final line search alpha, max atom move = 7.84468e-06 1.65877e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028566 | 0.028566 | 0.028566 | 0.0 | 68.43 Neigh | 0.0086415 | 0.0086415 | 0.0086415 | 0.0 | 20.70 Comm | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.002967 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 43195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43195 -234.18049 -234.18049 65.599589 15.278516 51.079111 130.44114 -234.18049 0 43200 -234.18075 -234.18075 149.64928 96.387805 52.325064 300.23497 -234.18075 0 43214 -234.18169 -234.18169 8.4411106 10.040658 11.382261 3.9004128 -234.18169 0 Loop time of 0.0356529 on 1 procs for 19 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.180492708 -234.181688925 -234.181688925 Force two-norm initial, final = 0.316333 0.0429675 Force max component initial, final = 0.28656 0.0250095 Final line search alpha, max atom move = 6.1012e-06 1.52588e-07 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024942 | 0.024942 | 0.024942 | 0.0 | 69.96 Neigh | 0.0070827 | 0.0070827 | 0.0070827 | 0.0 | 19.87 Comm | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 3.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002353 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 43214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43214 -234.1759 -234.1759 58.077403 26.213832 40.846751 107.17163 -234.1759 0 43250 -234.17721 -234.17721 1.3424339 -5.9855232 18.153969 -8.1411444 -234.17721 0 Loop time of 0.0689108 on 1 procs for 36 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175901641 -234.177214049 -234.177214049 Force two-norm initial, final = 0.265931 0.0489154 Force max component initial, final = 0.235475 0.0398976 Final line search alpha, max atom move = 3.82449e-06 1.52588e-07 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043615 | 0.043615 | 0.043615 | 0.0 | 63.29 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 26.37 Comm | 0.0026071 | 0.0026071 | 0.0026071 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.08 Other | | 0.004462 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 48 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 : 43250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43250 -234.17501 -234.17501 33.502923 8.4394225 34.25496 57.814386 -234.17501 0 43251 -234.17501 -234.17501 33.502923 8.4394225 34.25496 57.814386 -234.17501 0 Loop time of 0.016053 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175008527 -234.175008527 -234.175008527 Force two-norm initial, final = 0.15349 0.15349 Force max component initial, final = 0.127047 0.127047 Final line search alpha, max atom move = 3.00259e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013312 | 0.013312 | 0.013312 | 0.0 | 82.93 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 6.08 Comm | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001291 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 43251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43251 -234.17505 -234.17505 43.414743 12.52888 36.912687 80.802662 -234.17505 0 43253 -234.17505 -234.17505 29.990304 1.0245241 24.131076 64.815312 -234.17505 0 Loop time of 0.0245061 on 1 procs for 2 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175050682 -234.175051797 -234.175051797 Force two-norm initial, final = 0.201498 0.157601 Force max component initial, final = 0.177564 0.142433 Final line search alpha, max atom move = 2.67824e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019585 | 0.019585 | 0.019585 | 0.0 | 79.92 Neigh | 0.001987 | 0.001987 | 0.001987 | 0.0 | 8.11 Comm | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.12 Other | | 0.002179 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 43253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43253 -234.17731 -234.17731 16.774318 -6.0748648 13.245672 43.152146 -234.17731 0 43254 -234.17731 -234.17731 16.774318 -6.0748648 13.245672 43.152146 -234.17731 0 Loop time of 0.015281 on 1 procs for 1 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17731241 -234.17731241 -234.17731241 Force two-norm initial, final = 0.103693 0.103693 Force max component initial, final = 0.0948296 0.0948296 Final line search alpha, max atom move = 8.04538e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012605 | 0.012605 | 0.012605 | 0.0 | 82.49 Neigh | 0.00102 | 0.00102 | 0.00102 | 0.0 | 6.67 Comm | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001206 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 43254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43254 -234.18207 -234.18207 -13.690906 -16.312773 -10.024436 -14.73551 -234.18207 0 43256 -234.18208 -234.18208 1.9215041 -0.16116559 4.8701079 1.0555701 -234.18208 0 Loop time of 0.017864 on 1 procs for 2 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.18207322 -234.182076555 -234.182076555 Force two-norm initial, final = 0.0571689 0.0238688 Force max component initial, final = 0.0358483 0.0107021 Final line search alpha, max atom move = 1.52588e-05 1.63301e-07 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015231 | 0.015231 | 0.015231 | 0.0 | 85.26 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 3.78 Comm | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001459 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 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 : 43256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43256 -234.18968 -234.18968 -37.945101 -4.3831979 -28.555417 -80.896687 -234.18968 0 43274 -234.19029 -234.19029 2.8974377 -2.9537286 -1.8933995 13.539441 -234.19029 0 Loop time of 0.040633 on 1 procs for 18 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.189677551 -234.190294035 -234.190294035 Force two-norm initial, final = 0.197899 0.0329607 Force max component initial, final = 0.177769 0.0297552 Final line search alpha, max atom move = 1.02562e-05 3.05176e-07 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027922 | 0.027922 | 0.027922 | 0.0 | 68.72 Neigh | 0.0083871 | 0.0083871 | 0.0083871 | 0.0 | 20.64 Comm | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002873 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 43274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43274 -234.20183 -234.20183 -42.746238 2.6131875 -44.692476 -86.159425 -234.20183 0 43284 -234.20225 -234.20225 6.439031 -23.95181 5.2501135 38.01879 -234.20225 0 Loop time of 0.022887 on 1 procs for 10 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.201830905 -234.20224636 -234.20224636 Force two-norm initial, final = 0.218391 0.100623 Force max component initial, final = 0.189312 0.0835486 Final line search alpha, max atom move = 1.04259e-06 8.71069e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018006 | 0.018006 | 0.018006 | 0.0 | 78.67 Neigh | 0.0026393 | 0.0026393 | 0.0026393 | 0.0 | 11.53 Comm | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001548 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43284 -234.21699 -234.21699 -40.497536 -8.8219078 -43.836246 -68.834453 -234.21699 0 43297 -234.21777 -234.21777 6.0052887 15.327567 -4.8399542 7.528253 -234.21777 0 Loop time of 0.027698 on 1 procs for 13 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.216992223 -234.217765029 -234.217765029 Force two-norm initial, final = 0.190582 0.0451833 Force max component initial, final = 0.151226 0.0336696 Final line search alpha, max atom move = 3.9795e-06 1.33988e-07 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020838 | 0.020838 | 0.020838 | 0.0 | 75.23 Neigh | 0.0040371 | 0.0040371 | 0.0040371 | 0.0 | 14.58 Comm | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.00192 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 43297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43297 -234.23484 -234.23484 -38.595856 40.19879 -58.431798 -97.55456 -234.23484 0 43300 -234.23491 -234.23491 9.8270503 -9.4569758 10.221213 28.716914 -234.23491 0 43308 -234.23562 -234.23562 12.428332 2.4912927 12.942442 21.85126 -234.23562 0 Loop time of 0.029788 on 1 procs for 11 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234836912 -234.235621003 -234.235621003 Force two-norm initial, final = 0.27091 0.0613757 Force max component initial, final = 0.214295 0.0480058 Final line search alpha, max atom move = 1.74648e-06 8.38411e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022149 | 0.022149 | 0.022149 | 0.0 | 74.35 Neigh | 0.0045192 | 0.0045192 | 0.0045192 | 0.0 | 15.17 Comm | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 3.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002134 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 13 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 : 43308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43308 -234.25261 -234.25261 -23.47804 39.48929 -42.134675 -67.788735 -234.25261 0 43320 -234.25337 -234.25337 10.679638 9.7139812 10.152978 12.171953 -234.25337 0 Loop time of 0.0322409 on 1 procs for 12 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252607835 -234.253370593 -234.253370593 Force two-norm initial, final = 0.202599 0.0492504 Force max component initial, final = 0.148889 0.0267361 Final line search alpha, max atom move = 2.85359e-06 7.62939e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023358 | 0.023358 | 0.023358 | 0.0 | 72.45 Neigh | 0.0054891 | 0.0054891 | 0.0054891 | 0.0 | 17.03 Comm | 0.001101 | 0.001101 | 0.001101 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.002258 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43320 -234.26703 -234.26703 -9.9959467 60.594037 -43.216597 -47.36528 -234.26703 0 43351 -234.26784 -234.26784 17.29647 13.550735 16.144687 22.193987 -234.26784 0 Loop time of 0.0640011 on 1 procs for 31 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 = -234.267026481 -234.267837737 -234.267837737 Force two-norm initial, final = 0.196933 0.06913 Force max component initial, final = 0.133074 0.0487454 Final line search alpha, max atom move = 1.25894e-06 6.13677e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043133 | 0.043133 | 0.043133 | 0.0 | 67.39 Neigh | 0.013866 | 0.013866 | 0.013866 | 0.0 | 21.67 Comm | 0.002357 | 0.002357 | 0.002357 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.004585 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 43351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43351 -234.27425 -234.27425 17.540225 76.316806 -31.480969 7.7848361 -234.27425 0 43359 -234.27433 -234.27433 9.4787857 44.90246 -23.499669 7.0335659 -234.27433 0 Loop time of 0.022687 on 1 procs for 8 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.274251009 -234.274334624 -234.274334624 Force two-norm initial, final = 0.182856 0.113116 Force max component initial, final = 0.167591 0.0985963 Final line search alpha, max atom move = 7.74748e-07 7.63873e-08 Iterations, force evaluations = 8 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019629 | 0.019629 | 0.019629 | 0.0 | 86.52 Neigh | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 2.75 Comm | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.00182 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43359 -234.27001 -234.27001 33.783309 111.62346 -60.108147 49.834611 -234.27001 0 43379 -234.27025 -234.27025 2.9884295 6.0698687 -1.9445697 4.8399894 -234.27025 0 Loop time of 0.0421898 on 1 procs for 20 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270007319 -234.270251951 -234.270251951 Force two-norm initial, final = 0.300951 0.0202014 Force max component initial, final = 0.245128 0.0133258 Final line search alpha, max atom move = 2.18235e-05 2.90815e-07 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 76.33 Neigh | 0.0051112 | 0.0051112 | 0.0051112 | 0.0 | 12.11 Comm | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.003401 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 43379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43379 -234.25375 -234.25375 51.309174 69.185371 -24.846942 109.58909 -234.25375 0 43391 -234.25436 -234.25436 3.8382086 2.2028408 0.50120259 8.8105823 -234.25436 0 Loop time of 0.033339 on 1 procs for 12 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253747666 -234.254359281 -234.254359281 Force two-norm initial, final = 0.296381 0.0289253 Force max component initial, final = 0.240678 0.0193481 Final line search alpha, max atom move = 7.62939e-06 1.47614e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023607 | 0.023607 | 0.023607 | 0.0 | 70.81 Neigh | 0.0060563 | 0.0060563 | 0.0060563 | 0.0 | 18.17 Comm | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.00252 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 43391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43391 -234.22639 -234.22639 72.305483 54.123061 -8.8059586 171.59935 -234.22639 0 43400 -234.22758 -234.22758 -19.692066 -20.629435 -6.2042057 -32.242556 -234.22758 0 43416 -234.22795 -234.22795 2.8750198 3.0943668 -0.34950753 5.8802002 -234.22795 0 Loop time of 0.049978 on 1 procs for 25 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226388432 -234.227953555 -234.227953555 Force two-norm initial, final = 0.40383 0.0204121 Force max component initial, final = 0.376909 0.0129134 Final line search alpha, max atom move = 1.52588e-05 1.97043e-07 Iterations, force evaluations = 25 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033026 | 0.033026 | 0.033026 | 0.0 | 66.08 Neigh | 0.011653 | 0.011653 | 0.011653 | 0.0 | 23.32 Comm | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 3.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003409 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 30 Dangerous builds = 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 : 43416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43416 -234.19096 -234.19096 84.631916 37.683919 1.2329621 214.97887 -234.19096 0 43453 -234.19351 -234.19351 -1.2116619 -8.4493535 -4.1380508 8.9524188 -234.19351 0 Loop time of 0.0752671 on 1 procs for 37 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.190963948 -234.193507148 -234.193507148 Force two-norm initial, final = 0.490756 0.0305045 Force max component initial, final = 0.472272 0.0196632 Final line search alpha, max atom move = 7.59408e-06 1.49324e-07 Iterations, force evaluations = 37 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048361 | 0.048361 | 0.048361 | 0.0 | 64.25 Neigh | 0.018703 | 0.018703 | 0.018703 | 0.0 | 24.85 Comm | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.09 Other | | 0.005289 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 40 Dangerous builds = 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 : 43453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43453 -234.15071 -234.15071 86.143521 5.6767093 4.6703776 248.08347 -234.15071 0 43492 -234.15434 -234.15434 14.726746 21.114404 7.7952003 15.270634 -234.15434 0 Loop time of 0.0668721 on 1 procs for 39 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.150708679 -234.154340506 -234.154340506 Force two-norm initial, final = 0.559505 0.061691 Force max component initial, final = 0.545118 0.0464165 Final line search alpha, max atom move = 2.39195e-06 1.11026e-07 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045644 | 0.045644 | 0.045644 | 0.0 | 68.26 Neigh | 0.013994 | 0.013994 | 0.013994 | 0.0 | 20.93 Comm | 0.002465 | 0.002465 | 0.002465 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.09 Other | | 0.004707 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 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 : 43492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43492 -234.10906 -234.10906 100.75315 15.835222 20.450312 265.9739 -234.10906 0 43500 -234.11174 -234.11174 51.407301 37.225561 -18.759646 135.75599 -234.11174 0 43527 -234.11272 -234.11272 8.5080678 9.5387672 12.548798 3.4366386 -234.11272 0 Loop time of 0.0653141 on 1 procs for 35 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.109060745 -234.112723658 -234.112723658 Force two-norm initial, final = 0.602609 0.0398105 Force max component initial, final = 0.584546 0.0275882 Final line search alpha, max atom move = 5.24957e-06 1.44826e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042243 | 0.042243 | 0.042243 | 0.0 | 64.68 Neigh | 0.016218 | 0.016218 | 0.016218 | 0.0 | 24.83 Comm | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.004325 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 40 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 : 43527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43527 -234.06737 -234.06737 89.244122 -10.099289 26.225002 251.60665 -234.06737 0 43581 -234.07197 -234.07197 7.5093004 6.0592793 2.6386431 13.829979 -234.07197 0 Loop time of 0.0915821 on 1 procs for 54 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.067373734 -234.071967179 -234.071967179 Force two-norm initial, final = 0.57231 0.0368399 Force max component initial, final = 0.55311 0.0303964 Final line search alpha, max atom move = 6.16581e-06 1.87419e-07 Iterations, force evaluations = 54 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0584 | 0.0584 | 0.0584 | 0.0 | 63.77 Neigh | 0.023775 | 0.023775 | 0.023775 | 0.0 | 25.96 Comm | 0.0033901 | 0.0033901 | 0.0033901 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.08 Other | | 0.005945 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43581 -234.02965 -234.02965 81.24969 -17.793031 16.070209 245.47189 -234.02965 0 43600 -234.03189 -234.03189 -6.8954622 -12.071148 -10.211191 1.5959523 -234.03189 0 43647 -234.03322 -234.03322 2.1296011 -2.9351613 3.7056184 5.6183463 -234.03322 0 Loop time of 0.109456 on 1 procs for 66 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.029651988 -234.03322213 -234.03322213 Force two-norm initial, final = 0.553337 0.0226648 Force max component initial, final = 0.539754 0.0123511 Final line search alpha, max atom move = 1.23542e-05 1.52588e-07 Iterations, force evaluations = 66 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070854 | 0.070854 | 0.070854 | 0.0 | 64.73 Neigh | 0.027357 | 0.027357 | 0.027357 | 0.0 | 24.99 Comm | 0.0040445 | 0.0040445 | 0.0040445 | 0.0 | 3.70 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.08 Other | | 0.007095 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43647 -234.04434 -234.04434 -20.365328 -15.845105 14.752878 -60.003759 -234.04434 0 43666 -234.04459 -234.04459 6.5436314 3.4267186 5.1093055 11.09487 -234.04459 0 Loop time of 0.0325348 on 1 procs for 19 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.044336608 -234.044594434 -234.044594434 Force two-norm initial, final = 0.145354 0.0295723 Force max component initial, final = 0.131971 0.0244034 Final line search alpha, max atom move = 1.40523e-05 3.42924e-07 Iterations, force evaluations = 19 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022838 | 0.022838 | 0.022838 | 0.0 | 70.20 Neigh | 0.0064657 | 0.0064657 | 0.0064657 | 0.0 | 19.87 Comm | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002093 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 43666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43666 -234.00639 -234.00639 74.084116 -17.529461 19.70609 220.07572 -234.00639 0 43694 -234.00827 -234.00827 -2.3768929 -1.319135 -1.6221998 -4.1893439 -234.00827 0 Loop time of 0.056201 on 1 procs for 28 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.006386572 -234.008274387 -234.008274387 Force two-norm initial, final = 0.497418 0.0153443 Force max component initial, final = 0.483989 0.00921107 Final line search alpha, max atom move = 3.05176e-05 2.811e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036014 | 0.036014 | 0.036014 | 0.0 | 64.08 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 25.60 Comm | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.003608 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 36 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 : 43694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43694 -233.97502 -233.97502 59.547409 -18.676772 14.255939 183.06306 -233.97502 0 43700 -233.97594 -233.97594 -228.00279 -246.51207 -371.957 -65.539304 -233.97594 0 43800 -233.97768 -233.97768 1.4137789 1.2483865 -0.8727835 3.8657337 -233.97768 0 43803 -233.97768 -233.97768 4.5851511 5.1061502 5.3636083 3.2856948 -233.97768 0 Loop time of 0.179661 on 1 procs for 109 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 = -233.975016778 -233.97768189 -233.97768189 Force two-norm initial, final = 0.416089 0.0190662 Force max component initial, final = 0.402683 0.0118006 Final line search alpha, max atom move = 2.09147e-05 2.46806e-07 Iterations, force evaluations = 109 263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11081 | 0.11081 | 0.11081 | 0.0 | 61.68 Neigh | 0.050258 | 0.050258 | 0.050258 | 0.0 | 27.97 Comm | 0.0069134 | 0.0069134 | 0.0069134 | 0.0 | 3.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.09 Other | | 0.01149 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 114 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 : 43803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43803 -233.95095 -233.95095 54.194016 -14.358819 21.259716 155.68115 -233.95095 0 43881 -233.95213 -233.95213 2.363249 1.7446956 4.5837274 0.76132409 -233.95213 0 Loop time of 0.126713 on 1 procs for 78 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.95094743 -233.952130393 -233.952130393 Force two-norm initial, final = 0.354555 0.0129392 Force max component initial, final = 0.342516 0.0100864 Final line search alpha, max atom move = 5.5881e-05 5.63637e-07 Iterations, force evaluations = 78 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083144 | 0.083144 | 0.083144 | 0.0 | 65.62 Neigh | 0.030043 | 0.030043 | 0.030043 | 0.0 | 23.71 Comm | 0.0047114 | 0.0047114 | 0.0047114 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.09 Other | | 0.008701 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 43881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43881 -233.93132 -233.93132 36.701091 -23.030435 18.307933 114.82578 -233.93132 0 43900 -233.93184 -233.93184 1.767067 2.2619365 0.41012397 2.6291407 -233.93184 0 43903 -233.93184 -233.93184 10.750547 9.2739367 17.375782 5.6019224 -233.93184 0 Loop time of 0.042217 on 1 procs for 22 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.931316109 -233.931841273 -233.931841273 Force two-norm initial, final = 0.26649 0.0463669 Force max component initial, final = 0.252672 0.0382388 Final line search alpha, max atom move = 5.31372e-06 2.03191e-07 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030894 | 0.030894 | 0.030894 | 0.0 | 73.18 Neigh | 0.0069768 | 0.0069768 | 0.0069768 | 0.0 | 16.53 Comm | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 3.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.002871 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 43903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43903 -233.9166 -233.9166 31.692027 -16.326672 27.632231 83.770523 -233.9166 0 43936 -233.91715 -233.91715 -0.082332341 -4.3015468 0.6850485 3.3695013 -233.91715 0 Loop time of 0.0639131 on 1 procs for 33 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.916601366 -233.917147464 -233.917147464 Force two-norm initial, final = 0.201433 0.0157513 Force max component initial, final = 0.184352 0.00946821 Final line search alpha, max atom move = 3.05176e-05 2.88947e-07 Iterations, force evaluations = 33 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041906 | 0.041906 | 0.041906 | 0.0 | 65.57 Neigh | 0.015251 | 0.015251 | 0.015251 | 0.0 | 23.86 Comm | 0.002326 | 0.002326 | 0.002326 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.004379 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43936 -233.90781 -233.90781 10.607908 -23.292043 6.7263831 48.389385 -233.90781 0 43968 -233.9081 -233.9081 15.516665 13.093177 8.3267117 25.130106 -233.9081 0 Loop time of 0.070102 on 1 procs for 32 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.907810233 -233.908104316 -233.908104316 Force two-norm initial, final = 0.121797 0.0654687 Force max component initial, final = 0.1065 0.0553061 Final line search alpha, max atom move = 2.75897e-06 1.52588e-07 Iterations, force evaluations = 32 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049041 | 0.049041 | 0.049041 | 0.0 | 69.96 Neigh | 0.013379 | 0.013379 | 0.013379 | 0.0 | 19.08 Comm | 0.002461 | 0.002461 | 0.002461 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.005158 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 43968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43968 -233.90486 -233.90486 19.139672 6.6039447 10.004124 40.810947 -233.90486 0 43991 -233.90495 -233.90495 4.8805695 9.3482199 -6.0119101 11.305399 -233.90495 0 Loop time of 0.047121 on 1 procs for 23 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.904863001 -233.904947038 -233.904947038 Force two-norm initial, final = 0.0943201 0.0365377 Force max component initial, final = 0.0898216 0.0248822 Final line search alpha, max atom move = 5.50986e-06 1.37097e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032838 | 0.032838 | 0.032838 | 0.0 | 69.69 Neigh | 0.0093114 | 0.0093114 | 0.0093114 | 0.0 | 19.76 Comm | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003313 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 43991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43991 -233.90784 -233.90784 2.5335135 17.367107 -8.8009799 -0.96558651 -233.90784 0 43995 -233.90785 -233.90785 7.3196674 13.61386 6.0083459 2.3367969 -233.90785 0 Loop time of 0.0207939 on 1 procs for 4 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.907842658 -233.907846335 -233.907846335 Force two-norm initial, final = 0.0452065 0.0359355 Force max component initial, final = 0.0382253 0.0299629 Final line search alpha, max atom move = 7.20645e-06 2.15926e-07 Iterations, force evaluations = 4 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017407 | 0.017407 | 0.017407 | 0.0 | 83.71 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 4.64 Comm | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001801 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 43995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43995 -233.91658 -233.91658 -1.8646136 33.868298 -1.2063698 -38.255769 -233.91658 0 44000 -233.91665 -233.91665 3.7188873 33.447357 -45.220001 22.929305 -233.91665 0 44008 -233.91671 -233.91671 5.3247442 6.8359572 6.9517888 2.1864865 -233.91671 0 Loop time of 0.0379341 on 1 procs for 13 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.91657988 -233.91671029 -233.91671029 Force two-norm initial, final = 0.116228 0.0235225 Force max component initial, final = 0.0842006 0.015301 Final line search alpha, max atom move = 1.99448e-05 3.05176e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027004 | 0.027004 | 0.027004 | 0.0 | 71.19 Neigh | 0.0066779 | 0.0066779 | 0.0066779 | 0.0 | 17.60 Comm | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 3.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.00291 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 44008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44008 -233.93081 -233.93081 -12.880781 33.734545 -4.2660082 -68.110878 -233.93081 0 44019 -233.93104 -233.93104 1.2657446 -4.28545 3.7708311 4.3118527 -233.93104 0 Loop time of 0.030189 on 1 procs for 11 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.930813078 -233.931037843 -233.931037843 Force two-norm initial, final = 0.170855 0.0207569 Force max component initial, final = 0.149906 0.00949112 Final line search alpha, max atom move = 1.52588e-05 1.44823e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022641 | 0.022641 | 0.022641 | 0.0 | 75.00 Neigh | 0.0043943 | 0.0043943 | 0.0043943 | 0.0 | 14.56 Comm | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.002152 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 44019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44019 -233.95003 -233.95003 -29.361029 21.686175 -10.963715 -98.805546 -233.95003 0 44030 -233.95045 -233.95045 16.170977 8.0595246 15.250445 25.202963 -233.95045 0 Loop time of 0.0341442 on 1 procs for 11 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.950025106 -233.950450297 -233.950450297 Force two-norm initial, final = 0.228385 0.0699119 Force max component initial, final = 0.21745 0.0554734 Final line search alpha, max atom move = 1.7494e-06 9.70451e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023308 | 0.023308 | 0.023308 | 0.0 | 68.26 Neigh | 0.0072479 | 0.0072479 | 0.0072479 | 0.0 | 21.23 Comm | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002296 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44030 -233.97388 -233.97388 -28.556384 27.347111 -1.7841671 -111.2321 -233.97388 0 44053 -233.97518 -233.97518 14.746202 12.635544 11.045762 20.557301 -233.97518 0 Loop time of 0.046747 on 1 procs for 23 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.97388485 -233.975181238 -233.975181238 Force two-norm initial, final = 0.260739 0.0612925 Force max component initial, final = 0.244765 0.0452409 Final line search alpha, max atom move = 2.15091e-06 9.73088e-08 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032309 | 0.032309 | 0.032309 | 0.0 | 69.11 Neigh | 0.0095952 | 0.0095952 | 0.0095952 | 0.0 | 20.53 Comm | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.003223 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 44053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44053 -234.00361 -234.00361 -43.219676 26.011562 -6.5551488 -149.11544 -234.00361 0 44086 -234.00516 -234.00516 0.48803626 -0.84200236 0.034851567 2.2712596 -234.00516 0 Loop time of 0.0729408 on 1 procs for 33 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.003605067 -234.005156581 -234.005156581 Force two-norm initial, final = 0.341545 0.0151925 Force max component initial, final = 0.328074 0.00499795 Final line search alpha, max atom move = 3.05176e-05 1.52525e-07 Iterations, force evaluations = 33 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04643 | 0.04643 | 0.04643 | 0.0 | 63.65 Neigh | 0.019043 | 0.019043 | 0.019043 | 0.0 | 26.11 Comm | 0.0027187 | 0.0027187 | 0.0027187 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.07 Other | | 0.004696 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 44 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 : 44086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44086 -234.03768 -234.03768 -64.474094 12.921873 -16.230061 -190.11409 -234.03768 0 44100 -234.03901 -234.03901 17.026199 57.32983 -27.80087 21.549637 -234.03901 0 44148 -234.0402 -234.0402 9.8196146 4.2122923 10.395301 14.851251 -234.0402 0 Loop time of 0.0872779 on 1 procs for 62 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.0376771 -234.040204293 -234.040204293 Force two-norm initial, final = 0.429423 0.0418167 Force max component initial, final = 0.418208 0.0326755 Final line search alpha, max atom move = 6.66967e-06 2.17935e-07 Iterations, force evaluations = 62 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060972 | 0.060972 | 0.060972 | 0.0 | 69.86 Neigh | 0.017369 | 0.017369 | 0.017369 | 0.0 | 19.90 Comm | 0.0029557 | 0.0029557 | 0.0029557 | 0.0 | 3.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.10 Other | | 0.00588 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 44148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44148 -234.076 -234.076 -58.432395 22.429699 -4.0588336 -193.66805 -234.076 0 44185 -234.07827 -234.07827 11.446372 1.9716473 12.943768 19.423701 -234.07827 0 Loop time of 0.062201 on 1 procs for 37 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 = -234.076000613 -234.078270515 -234.078270515 Force two-norm initial, final = 0.439316 0.0562632 Force max component initial, final = 0.425922 0.0427285 Final line search alpha, max atom move = 3.44326e-06 1.47125e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041456 | 0.041456 | 0.041456 | 0.0 | 66.65 Neigh | 0.014562 | 0.014562 | 0.014562 | 0.0 | 23.41 Comm | 0.002224 | 0.002224 | 0.002224 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.003911 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 44185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44185 -234.11495 -234.11495 -60.057559 17.594499 -0.43964938 -197.32753 -234.11495 0 44200 -234.11735 -234.11735 38.814794 59.070481 33.507121 23.86678 -234.11735 0 44220 -234.11811 -234.11811 17.133903 30.388335 6.9924522 14.020921 -234.11811 0 Loop time of 0.069977 on 1 procs for 35 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.114954109 -234.118110863 -234.118110863 Force two-norm initial, final = 0.449518 0.0780136 Force max component initial, final = 0.433871 0.0667892 Final line search alpha, max atom move = 1.63284e-06 1.09056e-07 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045747 | 0.045747 | 0.045747 | 0.0 | 65.37 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 24.51 Comm | 0.0025017 | 0.0025017 | 0.0025017 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.09 Other | | 0.004494 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44220 -234.15413 -234.15413 -59.927339 33.441145 -5.9523834 -207.27078 -234.15413 0 44277 -234.15848 -234.15848 19.902116 30.494523 14.845118 14.366707 -234.15848 0 Loop time of 0.0891268 on 1 procs for 57 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.154130703 -234.158481839 -234.158481839 Force two-norm initial, final = 0.473563 0.0833127 Force max component initial, final = 0.455621 0.0669981 Final line search alpha, max atom move = 1.13224e-06 7.58577e-08 Iterations, force evaluations = 57 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060767 | 0.060767 | 0.060767 | 0.0 | 68.18 Neigh | 0.019297 | 0.019297 | 0.019297 | 0.0 | 21.65 Comm | 0.0030885 | 0.0030885 | 0.0030885 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.09 Other | | 0.005895 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 44277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44277 -234.19258 -234.19258 -61.779207 15.046183 3.8443546 -204.22816 -234.19258 0 44300 -234.19522 -234.19522 29.205572 32.843191 28.425749 26.347776 -234.19522 0 44335 -234.19636 -234.19636 5.0470736 5.0263683 5.953793 4.1610595 -234.19636 0 Loop time of 0.099401 on 1 procs for 58 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 = -234.192577738 -234.196355116 -234.196355116 Force two-norm initial, final = 0.46451 0.0231971 Force max component initial, final = 0.448818 0.0130807 Final line search alpha, max atom move = 1.57463e-05 2.05973e-07 Iterations, force evaluations = 58 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064875 | 0.064875 | 0.064875 | 0.0 | 65.27 Neigh | 0.024018 | 0.024018 | 0.024018 | 0.0 | 24.16 Comm | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.09 Other | | 0.006774 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 53 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 : 44335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44335 -234.22622 -234.22622 -75.533796 -30.083388 0.011341781 -196.52934 -234.22622 0 44380 -234.2291 -234.2291 6.3929963 6.7225457 5.1410956 7.3153477 -234.2291 0 Loop time of 0.0890651 on 1 procs for 45 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226220722 -234.229099438 -234.229099438 Force two-norm initial, final = 0.44777 0.0287933 Force max component initial, final = 0.431805 0.0160769 Final line search alpha, max atom move = 9.49112e-06 1.52588e-07 Iterations, force evaluations = 45 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055008 | 0.055008 | 0.055008 | 0.0 | 61.76 Neigh | 0.024974 | 0.024974 | 0.024974 | 0.0 | 28.04 Comm | 0.003361 | 0.003361 | 0.003361 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Other | | 0.005656 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 54 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 : 44380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44380 -234.25207 -234.25207 -63.913322 -43.843137 9.574483 -157.47131 -234.25207 0 44400 -234.25335 -234.25335 12.169664 5.5075121 16.786043 14.215437 -234.25335 0 44401 -234.25335 -234.25335 12.169664 5.5075121 16.786043 14.215437 -234.25335 0 Loop time of 0.0452981 on 1 procs for 21 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252072335 -234.253352336 -234.253352336 Force two-norm initial, final = 0.367747 0.0537999 Force max component initial, final = 0.345906 0.0368603 Final line search alpha, max atom move = 3.5149e-06 1.2956e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032897 | 0.032897 | 0.032897 | 0.0 | 72.62 Neigh | 0.0074058 | 0.0074058 | 0.0074058 | 0.0 | 16.35 Comm | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 3.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003392 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 44401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44401 -234.26593 -234.26593 -38.008139 -54.314221 34.91487 -94.625067 -234.26593 0 44412 -234.26654 -234.26654 14.877206 18.910442 12.716479 13.004696 -234.26654 0 Loop time of 0.028898 on 1 procs for 11 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265934372 -234.266536045 -234.266536045 Force two-norm initial, final = 0.257867 0.0628093 Force max component initial, final = 0.207815 0.0415315 Final line search alpha, max atom move = 2.84353e-06 1.18096e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020896 | 0.020896 | 0.020896 | 0.0 | 72.31 Neigh | 0.0049822 | 0.0049822 | 0.0049822 | 0.0 | 17.24 Comm | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001994 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3473 ave 3473 max 3473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 13 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 : 44412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44412 -234.26756 -234.26756 -10.208963 -44.071539 45.270987 -31.826337 -234.26756 0 44441 -234.26862 -234.26862 32.276326 30.421639 46.372031 20.035308 -234.26862 0 Loop time of 0.0546608 on 1 procs for 29 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267563471 -234.268621678 -234.268621678 Force two-norm initial, final = 0.158892 0.131312 Force max component initial, final = 0.0994112 0.101805 Final line search alpha, max atom move = 5.43651e-07 5.53462e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035372 | 0.035372 | 0.035372 | 0.0 | 64.71 Neigh | 0.013811 | 0.013811 | 0.013811 | 0.0 | 25.27 Comm | 0.0020077 | 0.0020077 | 0.0020077 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003433 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44441 -234.25886 -234.25886 32.684682 -32.731317 92.312757 38.472605 -234.25886 0 44466 -234.25933 -234.25933 2.4692199 -0.22772605 2.1639704 5.4714154 -234.25933 0 Loop time of 0.0457029 on 1 procs for 25 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258863038 -234.259328391 -234.259328391 Force two-norm initial, final = 0.232385 0.0212256 Force max component initial, final = 0.202688 0.0120139 Final line search alpha, max atom move = 1.52118e-05 1.82752e-07 Iterations, force evaluations = 25 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029141 | 0.029141 | 0.029141 | 0.0 | 63.76 Neigh | 0.012135 | 0.012135 | 0.012135 | 0.0 | 26.55 Comm | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.002687 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 34 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 : 44466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44466 -234.24141 -234.24141 25.70308 -56.615811 55.720061 78.004989 -234.24141 0 44470 -234.24146 -234.24146 10.184095 11.833271 15.197052 3.5219629 -234.24146 0 Loop time of 0.0214219 on 1 procs for 4 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241407304 -234.241464425 -234.241464425 Force two-norm initial, final = 0.246998 0.0553524 Force max component initial, final = 0.171285 0.0333659 Final line search alpha, max atom move = 2.63523e-06 8.79269e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017031 | 0.017031 | 0.017031 | 0.0 | 79.50 Neigh | 0.00214 | 0.00214 | 0.00214 | 0.0 | 9.99 Comm | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001596 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44470 -234.21852 -234.21852 52.169203 -35.648724 73.323206 118.83313 -234.21852 0 44486 -234.22004 -234.22004 -12.423662 -29.701284 -8.5949403 1.0252376 -234.22004 0 Loop time of 0.0400319 on 1 procs for 16 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 = -234.218520062 -234.220043011 -234.220043011 Force two-norm initial, final = 0.329044 0.0697859 Force max component initial, final = 0.260946 0.0652445 Final line search alpha, max atom move = 1.4653e-06 9.56024e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028526 | 0.028526 | 0.028526 | 0.0 | 71.26 Neigh | 0.0072713 | 0.0072713 | 0.0072713 | 0.0 | 18.16 Comm | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.13 Other | | 0.002805 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 20 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 : 44486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44486 -234.19721 -234.19721 41.340598 -61.781732 47.568801 138.23472 -234.19721 0 44500 -234.19821 -234.19821 4.1191623 24.116612 26.190741 -37.949866 -234.19821 0 44515 -234.19858 -234.19858 -0.30376686 -15.747256 4.1869279 10.649028 -234.19858 0 Loop time of 0.0526111 on 1 procs for 29 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197207054 -234.198581495 -234.198581495 Force two-norm initial, final = 0.3565 0.0463861 Force max component initial, final = 0.303599 0.0345977 Final line search alpha, max atom move = 4.41035e-06 1.52588e-07 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034945 | 0.034945 | 0.034945 | 0.0 | 66.42 Neigh | 0.012421 | 0.012421 | 0.012421 | 0.0 | 23.61 Comm | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 3.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003298 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 44515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44515 -234.17905 -234.17905 58.256245 -34.08477 55.066479 153.78703 -234.17905 0 44528 -234.17976 -234.17976 4.4250349 5.5434898 2.9883228 4.7432921 -234.17976 0 Loop time of 0.0338719 on 1 procs for 13 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.179054268 -234.179763198 -234.179763198 Force two-norm initial, final = 0.371388 0.0313263 Force max component initial, final = 0.337798 0.0121814 Final line search alpha, max atom move = 1.25263e-05 1.52588e-07 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023402 | 0.023402 | 0.023402 | 0.0 | 69.09 Neigh | 0.0068159 | 0.0068159 | 0.0068159 | 0.0 | 20.12 Comm | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002436 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44528 -234.16459 -234.16459 63.078397 -1.0138669 47.125375 143.12368 -234.16459 0 44544 -234.1658 -234.1658 -7.1550493 -5.4167481 0.55139439 -16.599794 -234.1658 0 Loop time of 0.0411949 on 1 procs for 16 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164594404 -234.165797115 -234.165797115 Force two-norm initial, final = 0.336762 0.0434802 Force max component initial, final = 0.314421 0.0364618 Final line search alpha, max atom move = 6.66019e-06 2.42843e-07 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029164 | 0.029164 | 0.029164 | 0.0 | 70.79 Neigh | 0.0073395 | 0.0073395 | 0.0073395 | 0.0 | 17.82 Comm | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.15 Other | | 0.00316 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44544 -234.1557 -234.1557 47.250626 -0.239725 35.87578 106.11582 -234.1557 0 44576 -234.15716 -234.15716 25.877261 7.5888645 44.817268 25.225652 -234.15716 0 Loop time of 0.055403 on 1 procs for 32 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.155704789 -234.157158485 -234.157158485 Force two-norm initial, final = 0.253467 0.114878 Force max component initial, final = 0.233163 0.0984934 Final line search alpha, max atom move = 7.7461e-07 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037393 | 0.037393 | 0.037393 | 0.0 | 67.49 Neigh | 0.012262 | 0.012262 | 0.012262 | 0.0 | 22.13 Comm | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.003695 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 44576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44576 -234.15189 -234.15189 70.004829 20.092376 69.591966 120.33015 -234.15189 0 44588 -234.15224 -234.15224 10.212018 9.5424341 12.536788 8.5568325 -234.15224 0 Loop time of 0.0257621 on 1 procs for 12 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.151885232 -234.152239962 -234.152239962 Force two-norm initial, final = 0.311538 0.0467272 Force max component initial, final = 0.264415 0.0275514 Final line search alpha, max atom move = 4.69475e-06 1.29347e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018231 | 0.018231 | 0.018231 | 0.0 | 70.77 Neigh | 0.0050333 | 0.0050333 | 0.0050333 | 0.0 | 19.54 Comm | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001609 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44588 -234.1503 -234.1503 38.39604 20.969634 26.0286 68.189886 -234.1503 0 44600 -234.1503 -234.1503 36.210309 18.997497 24.00694 65.62649 -234.1503 0 44624 -234.1503 -234.1503 36.209617 18.996875 24.006302 65.625675 -234.1503 0 Loop time of 0.130184 on 1 procs for 36 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.150298944 -234.150299486 -234.150299486 Force two-norm initial, final = 0.16909 0.161445 Force max component initial, final = 0.149864 0.144229 Final line search alpha, max atom move = 2.64489e-07 3.8147e-08 Iterations, force evaluations = 36 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085568 | 0.085568 | 0.085568 | 0.0 | 65.73 Neigh | 0.030391 | 0.030391 | 0.030391 | 0.0 | 23.34 Comm | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 3.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.10 Other | | 0.009292 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 72 Dangerous builds = 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 : 44624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44624 -234.1505 -234.1505 44.455093 22.512404 25.895113 84.957762 -234.1505 0 44625 -234.1505 -234.1505 44.455093 22.512404 25.895113 84.957762 -234.1505 0 Loop time of 0.016794 on 1 procs for 1 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.150500881 -234.150500881 -234.150500881 Force two-norm initial, final = 0.203644 0.203644 Force max component initial, final = 0.186717 0.186717 Final line search alpha, max atom move = 2.04304e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014065 | 0.014065 | 0.014065 | 0.0 | 83.75 Neigh | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 5.79 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001275 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 44625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44625 -234.15282 -234.15282 32.061275 17.513012 16.130974 62.539839 -234.15282 0 44665 -234.15282 -234.15282 31.196227 16.7367 15.359965 61.492014 -234.15282 0 Loop time of 0.116877 on 1 procs for 40 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 = -234.152821855 -234.152822059 -234.152822059 Force two-norm initial, final = 0.149825 0.146881 Force max component initial, final = 0.137448 0.135145 Final line search alpha, max atom move = 0.0184987 0.0025 Iterations, force evaluations = 40 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073521 | 0.073521 | 0.073521 | 0.0 | 62.90 Neigh | 0.030842 | 0.030842 | 0.030842 | 0.0 | 26.39 Comm | 0.0046003 | 0.0046003 | 0.0046003 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.09 Other | | 0.007806 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 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 : 44665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44665 -234.15773 -234.15773 3.2730079 10.480985 -4.9262011 4.2642397 -234.15773 0 44691 -234.15823 -234.15823 2.7179653 2.8895215 4.225214 1.0391604 -234.15823 0 Loop time of 0.0505531 on 1 procs for 26 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.157729718 -234.158227382 -234.158227382 Force two-norm initial, final = 0.0533107 0.0165157 Force max component initial, final = 0.0230348 0.00928626 Final line search alpha, max atom move = 3.05176e-05 2.83394e-07 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033643 | 0.033643 | 0.033643 | 0.0 | 66.55 Neigh | 0.011559 | 0.011559 | 0.011559 | 0.0 | 22.87 Comm | 0.001828 | 0.001828 | 0.001828 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.003485 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 44691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44691 -234.16664 -234.16664 -35.02175 2.4877832 -24.990727 -82.562306 -234.16664 0 44700 -234.16692 -234.16692 48.3027 52.583022 26.82169 65.503388 -234.16692 0 44704 -234.16694 -234.16694 2.7889268 17.51183 -2.569107 -6.5759424 -234.16694 0 Loop time of 0.0305421 on 1 procs for 13 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.166643177 -234.166939211 -234.166939211 Force two-norm initial, final = 0.193979 0.0431951 Force max component initial, final = 0.181451 0.0384819 Final line search alpha, max atom move = 4.60624e-06 1.77257e-07 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022683 | 0.022683 | 0.022683 | 0.0 | 74.27 Neigh | 0.0046592 | 0.0046592 | 0.0046592 | 0.0 | 15.25 Comm | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 3.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002173 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 44704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44704 -234.17932 -234.17932 -40.410484 25.811422 -39.113711 -107.92916 -234.17932 0 44716 -234.17997 -234.17997 8.1574246 0.19152572 10.406159 13.874589 -234.17997 0 Loop time of 0.0345309 on 1 procs for 12 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.179320085 -234.179970968 -234.179970968 Force two-norm initial, final = 0.264841 0.0427024 Force max component initial, final = 0.237176 0.0304936 Final line search alpha, max atom move = 6.51154e-06 1.98561e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025009 | 0.025009 | 0.025009 | 0.0 | 72.43 Neigh | 0.005739 | 0.005739 | 0.005739 | 0.0 | 16.62 Comm | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002623 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 12 Dangerous builds = 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 : 44716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44716 -234.19638 -234.19638 -37.986645 16.737548 -32.34264 -98.354844 -234.19638 0 44727 -234.19717 -234.19717 6.2926716 6.4180178 15.561472 -3.1014749 -234.19717 0 Loop time of 0.0323389 on 1 procs for 11 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.196381603 -234.197168746 -234.197168746 Force two-norm initial, final = 0.238007 0.044627 Force max component initial, final = 0.216107 0.03419 Final line search alpha, max atom move = 5.49515e-06 1.87879e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023991 | 0.023991 | 0.023991 | 0.0 | 74.19 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 14.48 Comm | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002511 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 44727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44727 -234.21638 -234.21638 -38.65033 31.44384 -31.666689 -115.72814 -234.21638 0 44742 -234.21735 -234.21735 14.133109 14.886297 11.124626 16.388404 -234.21735 0 Loop time of 0.0330801 on 1 procs for 15 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.216377307 -234.217347712 -234.217347712 Force two-norm initial, final = 0.27921 0.0635397 Force max component initial, final = 0.254248 0.0360094 Final line search alpha, max atom move = 2.90143e-06 1.04479e-07 Iterations, force evaluations = 15 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024598 | 0.024598 | 0.024598 | 0.0 | 74.36 Neigh | 0.0050497 | 0.0050497 | 0.0050497 | 0.0 | 15.27 Comm | 0.00104 | 0.00104 | 0.00104 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002362 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 44742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44742 -234.23737 -234.23737 -23.908941 51.737418 -38.674286 -84.789957 -234.23737 0 44758 -234.23808 -234.23808 13.792286 17.251415 6.1605981 17.964843 -234.23808 0 Loop time of 0.041821 on 1 procs for 16 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237368123 -234.238077341 -234.238077341 Force two-norm initial, final = 0.238191 0.0626057 Force max component initial, final = 0.186251 0.0394669 Final line search alpha, max atom move = 1.93311e-06 7.62939e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029784 | 0.029784 | 0.029784 | 0.0 | 71.22 Neigh | 0.0076175 | 0.0076175 | 0.0076175 | 0.0 | 18.21 Comm | 0.001406 | 0.001406 | 0.001406 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.002971 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 44758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44758 -234.25511 -234.25511 -10.95096 65.122053 -42.271206 -55.703727 -234.25511 0 44772 -234.25561 -234.25561 14.673129 17.049886 10.007535 16.961966 -234.25561 0 Loop time of 0.0275419 on 1 procs for 14 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255112819 -234.25560579 -234.25560579 Force two-norm initial, final = 0.212513 0.0626144 Force max component initial, final = 0.143033 0.0374349 Final line search alpha, max atom move = 1.8743e-06 7.01642e-08 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021627 | 0.021627 | 0.021627 | 0.0 | 78.53 Neigh | 0.0031698 | 0.0031698 | 0.0031698 | 0.0 | 11.51 Comm | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001884 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44772 -234.26579 -234.26579 8.4311114 72.585682 -32.758175 -14.534173 -234.26579 0 44776 -234.2658 -234.2658 9.8551069 9.4367355 10.175803 9.9527827 -234.2658 0 Loop time of 0.018461 on 1 procs for 4 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265787465 -234.265800902 -234.265800902 Force two-norm initial, final = 0.179107 0.0433192 Force max component initial, final = 0.159415 0.0223528 Final line search alpha, max atom move = 4.08581e-06 9.13292e-08 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014612 | 0.014612 | 0.014612 | 0.0 | 79.15 Neigh | 0.001895 | 0.001895 | 0.001895 | 0.0 | 10.26 Comm | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001353 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44776 -234.26581 -234.26581 26.008608 66.838186 -21.664118 32.851756 -234.26581 0 44784 -234.26599 -234.26599 -0.24580717 7.9911458 -25.228088 16.499521 -234.26599 0 Loop time of 0.0255239 on 1 procs for 8 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265814569 -234.265988708 -234.265988708 Force two-norm initial, final = 0.172148 0.0719481 Force max component initial, final = 0.146791 0.0554141 Final line search alpha, max atom move = 1.3768e-06 7.62939e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019877 | 0.019877 | 0.019877 | 0.0 | 77.88 Neigh | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 11.35 Comm | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001917 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 7 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 : 44784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44784 -234.2542 -234.2542 39.374179 62.725305 -43.870326 99.267559 -234.2542 0 44800 -234.25448 -234.25448 4.7717483 -6.1524805 12.614233 7.8534923 -234.25448 0 44804 -234.25449 -234.25449 7.6667205 10.53591 7.7967429 4.6675087 -234.25449 0 Loop time of 0.045948 on 1 procs for 20 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254201411 -234.25448652 -234.25448652 Force two-norm initial, final = 0.277192 0.0317536 Force max component initial, final = 0.218026 0.0231392 Final line search alpha, max atom move = 6.00598e-06 1.38973e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031715 | 0.031715 | 0.031715 | 0.0 | 69.02 Neigh | 0.0090702 | 0.0090702 | 0.0090702 | 0.0 | 19.74 Comm | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.10 Other | | 0.003487 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 44804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44804 -234.23076 -234.23076 68.475614 56.639952 2.0866234 146.70027 -234.23076 0 44823 -234.23169 -234.23169 6.1430227 9.7678514 3.5606415 5.1005751 -234.23169 0 Loop time of 0.0319421 on 1 procs for 19 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 = -234.230757523 -234.231692723 -234.231692723 Force two-norm initial, final = 0.353298 0.0279924 Force max component initial, final = 0.32223 0.0214587 Final line search alpha, max atom move = 1.06059e-05 2.27589e-07 Iterations, force evaluations = 19 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022555 | 0.022555 | 0.022555 | 0.0 | 70.61 Neigh | 0.0061598 | 0.0061598 | 0.0061598 | 0.0 | 19.28 Comm | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002088 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44823 -234.198 -234.198 81.496143 40.474343 8.0650134 195.94907 -234.198 0 44864 -234.20024 -234.20024 5.1210468 5.0400502 5.0183409 5.3047494 -234.20024 0 Loop time of 0.063957 on 1 procs for 41 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.198004797 -234.200244902 -234.200244902 Force two-norm initial, final = 0.451276 0.020425 Force max component initial, final = 0.430473 0.0116516 Final line search alpha, max atom move = 2.18956e-05 2.55118e-07 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044936 | 0.044936 | 0.044936 | 0.0 | 70.26 Neigh | 0.012242 | 0.012242 | 0.012242 | 0.0 | 19.14 Comm | 0.0022361 | 0.0022361 | 0.0022361 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004491 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44864 -234.16019 -234.16019 86.325672 16.212133 15.847599 226.91728 -234.16019 0 44889 -234.16289 -234.16289 14.080534 10.456253 8.8055192 22.979831 -234.16289 0 Loop time of 0.0537779 on 1 procs for 25 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.160186823 -234.162890844 -234.162890844 Force two-norm initial, final = 0.514436 0.0613898 Force max component initial, final = 0.498605 0.0504821 Final line search alpha, max atom move = 2.09268e-06 1.05643e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034708 | 0.034708 | 0.034708 | 0.0 | 64.54 Neigh | 0.01344 | 0.01344 | 0.01344 | 0.0 | 24.99 Comm | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003617 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 28 Dangerous builds = 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 : 44889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44889 -234.11967 -234.11967 93.915298 2.1929341 22.082157 257.4708 -234.11967 0 44900 -234.1218 -234.1218 -17.419756 -38.236272 0.24943775 -14.272433 -234.1218 0 44917 -234.12256 -234.12256 3.2403849 4.0075731 -1.7421627 7.4557443 -234.12256 0 Loop time of 0.060709 on 1 procs for 28 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.1196671 -234.122556184 -234.122556184 Force two-norm initial, final = 0.580484 0.0311667 Force max component initial, final = 0.565852 0.0163815 Final line search alpha, max atom move = 9.31467e-06 1.52588e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037709 | 0.037709 | 0.037709 | 0.0 | 62.12 Neigh | 0.016605 | 0.016605 | 0.016605 | 0.0 | 27.35 Comm | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 3.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.09 Other | | 0.003982 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 36 Dangerous builds = 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 : 44917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44917 -234.07889 -234.07889 77.797817 -18.337064 11.670036 240.06048 -234.07889 0 45000 -234.0823 -234.0823 -7.5094347 -5.1856432 -4.9829293 -12.359731 -234.0823 0 45003 -234.0823 -234.0823 6.8622649 9.5325348 3.1649834 7.8892766 -234.0823 0 Loop time of 0.133606 on 1 procs for 86 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.078885294 -234.08229807 -234.08229807 Force two-norm initial, final = 0.540086 0.0290847 Force max component initial, final = 0.527721 0.020965 Final line search alpha, max atom move = 1.06829e-05 2.23967e-07 Iterations, force evaluations = 86 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08488 | 0.08488 | 0.08488 | 0.0 | 63.53 Neigh | 0.035031 | 0.035031 | 0.035031 | 0.0 | 26.22 Comm | 0.0050192 | 0.0050192 | 0.0050192 | 0.0 | 3.76 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.09 Other | | 0.008528 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 94 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45003 -234.04021 -234.04021 77.538455 -16.431094 16.811675 232.23479 -234.04021 0 45030 -234.04257 -234.04257 1.881353 5.6156402 1.4952338 -1.4668151 -234.04257 0 Loop time of 0.051096 on 1 procs for 27 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.040212094 -234.042571188 -234.042571188 Force two-norm initial, final = 0.524646 0.0208187 Force max component initial, final = 0.510622 0.0123529 Final line search alpha, max atom move = 1.52588e-05 1.8849e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034475 | 0.034475 | 0.034475 | 0.0 | 67.47 Neigh | 0.011328 | 0.011328 | 0.011328 | 0.0 | 22.17 Comm | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003452 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 33 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 : 45030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45030 -234.05484 -234.05484 -22.389978 -7.9926863 15.766626 -74.943874 -234.05484 0 45082 -234.05542 -234.05542 12.457111 9.2232006 4.5078922 23.64024 -234.05542 0 Loop time of 0.079145 on 1 procs for 52 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.054841581 -234.055422076 -234.055422076 Force two-norm initial, final = 0.173889 0.0577737 Force max component initial, final = 0.164819 0.0519962 Final line search alpha, max atom move = 2.24432e-06 1.16696e-07 Iterations, force evaluations = 52 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052039 | 0.052039 | 0.052039 | 0.0 | 65.75 Neigh | 0.019096 | 0.019096 | 0.019096 | 0.0 | 24.13 Comm | 0.0029202 | 0.0029202 | 0.0029202 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.07 Other | | 0.005034 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 50 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 : 45082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45082 -234.01681 -234.01681 79.269917 -12.976116 20.19164 230.59423 -234.01681 0 45100 -234.01871 -234.01871 7.8519219 9.1848557 9.3415696 5.0293405 -234.01871 0 45124 -234.01915 -234.01915 4.9457297 6.290921 3.7648592 4.781409 -234.01915 0 Loop time of 0.081845 on 1 procs for 42 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.0168132 -234.019150264 -234.019150264 Force two-norm initial, final = 0.520794 0.0216516 Force max component initial, final = 0.507077 0.0138396 Final line search alpha, max atom move = 1.67681e-05 2.32063e-07 Iterations, force evaluations = 42 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051797 | 0.051797 | 0.051797 | 0.0 | 63.29 Neigh | 0.021198 | 0.021198 | 0.021198 | 0.0 | 25.90 Comm | 0.0030956 | 0.0030956 | 0.0030956 | 0.0 | 3.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Other | | 0.005664 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 47 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 : 45124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45124 -233.98607 -233.98607 67.27278 -10.556734 21.349629 191.02544 -233.98607 0 45189 -233.98836 -233.98836 10.44188 7.4597108 13.626704 10.239225 -233.98836 0 Loop time of 0.101876 on 1 procs for 65 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.986065755 -233.988357195 -233.988357195 Force two-norm initial, final = 0.432929 0.0439848 Force max component initial, final = 0.420161 0.0299787 Final line search alpha, max atom move = 3.69477e-06 1.10764e-07 Iterations, force evaluations = 65 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072526 | 0.072526 | 0.072526 | 0.0 | 71.19 Neigh | 0.018003 | 0.018003 | 0.018003 | 0.0 | 17.67 Comm | 0.0034728 | 0.0034728 | 0.0034728 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.10 Other | | 0.007774 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 41 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 : 45189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45189 -233.96208 -233.96208 61.101546 -10.719922 31.644113 162.38045 -233.96208 0 45200 -233.96276 -233.96276 -6.8804189 -21.628929 -23.329417 24.31709 -233.96276 0 45222 -233.96306 -233.96306 5.5940448 5.3184933 5.2198537 6.2437875 -233.96306 0 Loop time of 0.0562918 on 1 procs for 33 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.962084688 -233.963056268 -233.963056268 Force two-norm initial, final = 0.369901 0.0251667 Force max component initial, final = 0.357226 0.0137338 Final line search alpha, max atom move = 1.42478e-05 1.95677e-07 Iterations, force evaluations = 33 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039026 | 0.039026 | 0.039026 | 0.0 | 69.33 Neigh | 0.011326 | 0.011326 | 0.011326 | 0.0 | 20.12 Comm | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 3.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.10 Other | | 0.003949 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 26 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 : 45222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45222 -233.94267 -233.94267 41.360382 -18.247995 21.115765 121.21338 -233.94267 0 45260 -233.9438 -233.9438 11.131878 8.0532288 14.306534 11.035871 -233.9438 0 Loop time of 0.0677352 on 1 procs for 38 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 = -233.942668416 -233.943803724 -233.943803724 Force two-norm initial, final = 0.280183 0.0454692 Force max component initial, final = 0.266706 0.0314818 Final line search alpha, max atom move = 3.17694e-06 1.00016e-07 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046046 | 0.046046 | 0.046046 | 0.0 | 67.98 Neigh | 0.014542 | 0.014542 | 0.014542 | 0.0 | 21.47 Comm | 0.0024052 | 0.0024052 | 0.0024052 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.20 Other | | 0.004605 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45260 -233.92954 -233.92954 32.12768 -16.606551 26.375959 86.613633 -233.92954 0 45280 -233.92981 -233.92981 7.1868889 6.8677262 7.9322705 6.76067 -233.92981 0 Loop time of 0.0417302 on 1 procs for 20 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.929536443 -233.929805022 -233.929805022 Force two-norm initial, final = 0.205703 0.0314417 Force max component initial, final = 0.190598 0.017456 Final line search alpha, max atom move = 1.17202e-05 2.04588e-07 Iterations, force evaluations = 20 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028749 | 0.028749 | 0.028749 | 0.0 | 68.89 Neigh | 0.0085838 | 0.0085838 | 0.0085838 | 0.0 | 20.57 Comm | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.0029 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 45280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45280 -233.92113 -233.92113 17.787437 -11.757714 15.206942 49.913083 -233.92113 0 45300 -233.92138 -233.92138 -76.483963 -67.60996 -81.38201 -80.459919 -233.92138 0 45311 -233.92146 -233.92146 2.5357021 2.0331266 4.4910651 1.0829146 -233.92146 0 Loop time of 0.0529051 on 1 procs for 31 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.921130384 -233.921455521 -233.921455521 Force two-norm initial, final = 0.121439 0.0180109 Force max component initial, final = 0.109845 0.00988379 Final line search alpha, max atom move = 3.05176e-05 3.01629e-07 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035528 | 0.035528 | 0.035528 | 0.0 | 67.15 Neigh | 0.011992 | 0.011992 | 0.011992 | 0.0 | 22.67 Comm | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003468 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45311 -233.91864 -233.91864 6.0551268 -3.9683751 6.5546773 15.579078 -233.91864 0 45339 -233.91896 -233.91896 9.6253752 5.9941581 9.7038218 13.178146 -233.91896 0 Loop time of 0.0633419 on 1 procs for 28 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.918638815 -233.918960033 -233.918960033 Force two-norm initial, final = 0.0423112 0.0447394 Force max component initial, final = 0.0342868 0.0290025 Final line search alpha, max atom move = 5.2612e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040865 | 0.040865 | 0.040865 | 0.0 | 64.51 Neigh | 0.015672 | 0.015672 | 0.015672 | 0.0 | 24.74 Comm | 0.0023108 | 0.0023108 | 0.0023108 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.09 Other | | 0.004437 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45339 -233.92201 -233.92201 7.3864609 14.845954 6.5057492 0.80767967 -233.92201 0 45340 -233.92201 -233.92201 7.3864609 14.845954 6.5057492 0.80767967 -233.92201 0 Loop time of 0.0113091 on 1 procs for 1 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.922009897 -233.922009897 -233.922009897 Force two-norm initial, final = 0.0408276 0.0408276 Force max component initial, final = 0.0326732 0.0326732 Final line search alpha, max atom move = 4.67012e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010202 | 0.010202 | 0.010202 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.10 Other | | 0.0008283 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 45340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45340 -233.93067 -233.93067 -1.871103 35.977117 -1.8642662 -39.726159 -233.93067 0 45342 -233.93068 -233.93068 6.1416446 8.3007784 0.86176444 9.2623909 -233.93068 0 Loop time of 0.0129349 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.930665396 -233.930680112 -233.930680112 Force two-norm initial, final = 0.119508 0.0331055 Force max component initial, final = 0.08743 0.0203873 Final line search alpha, max atom move = 6.27351e-06 1.279e-07 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011021 | 0.011021 | 0.011021 | 0.0 | 85.20 Neigh | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 4.95 Comm | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.000905 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 45342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45342 -233.9444 -233.9444 -12.613175 34.999595 -12.13175 -60.707368 -233.9444 0 45361 -233.94479 -233.94479 0.67444354 -0.34047439 0.40118654 1.9626185 -233.94479 0 Loop time of 0.0442641 on 1 procs for 19 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.944397653 -233.944786711 -233.944786711 Force two-norm initial, final = 0.161889 0.0123694 Force max component initial, final = 0.133603 0.00431964 Final line search alpha, max atom move = 6.10352e-05 2.6365e-07 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030242 | 0.030242 | 0.030242 | 0.0 | 68.32 Neigh | 0.0093708 | 0.0093708 | 0.0093708 | 0.0 | 21.17 Comm | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.07 Other | | 0.003012 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45361 -233.96345 -233.96345 -31.5143 24.351207 -16.553385 -102.34072 -233.96345 0 45383 -233.964 -233.964 8.9157615 14.954038 5.4557266 6.3375198 -233.964 0 Loop time of 0.0511968 on 1 procs for 22 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.963452174 -233.963996362 -233.963996362 Force two-norm initial, final = 0.24049 0.0411635 Force max component initial, final = 0.225216 0.0329007 Final line search alpha, max atom move = 4.63783e-06 1.52588e-07 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03685 | 0.03685 | 0.03685 | 0.0 | 71.98 Neigh | 0.0087912 | 0.0087912 | 0.0087912 | 0.0 | 17.17 Comm | 0.001683 | 0.001683 | 0.001683 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.00383 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 45383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45383 -233.98759 -233.98759 -38.335792 32.640094 -13.813301 -133.83417 -233.98759 0 45394 -233.98837 -233.98837 20.88891 12.99383 19.957382 29.715516 -233.98837 0 Loop time of 0.033015 on 1 procs for 11 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.98759266 -233.98837181 -233.98837181 Force two-norm initial, final = 0.310632 0.0878845 Force max component initial, final = 0.294482 0.0653965 Final line search alpha, max atom move = 1.45495e-06 9.51483e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022231 | 0.022231 | 0.022231 | 0.0 | 67.34 Neigh | 0.0073462 | 0.0073462 | 0.0073462 | 0.0 | 22.25 Comm | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.002236 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45394 -234.01633 -234.01633 -37.640339 24.883166 0.61146165 -138.41564 -234.01633 0 45400 -234.01746 -234.01746 147.79619 106.66743 301.61547 35.10565 -234.01746 0 45425 -234.01873 -234.01873 18.108253 23.719179 10.91701 19.68857 -234.01873 0 Loop time of 0.060765 on 1 procs for 31 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.016325029 -234.018729309 -234.018729309 Force two-norm initial, final = 0.321353 0.0766553 Force max component initial, final = 0.30451 0.0521662 Final line search alpha, max atom move = 1.18292e-06 6.17083e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041388 | 0.041388 | 0.041388 | 0.0 | 68.11 Neigh | 0.013118 | 0.013118 | 0.013118 | 0.0 | 21.59 Comm | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 3.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.004104 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 45425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45425 -234.05201 -234.05201 -47.060633 38.722321 -6.3199455 -173.58427 -234.05201 0 45471 -234.05435 -234.05435 8.4723831 9.2118865 9.5444374 6.6608255 -234.05435 0 Loop time of 0.0721231 on 1 procs for 46 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.052006132 -234.054350285 -234.054350285 Force two-norm initial, final = 0.399263 0.035086 Force max component initial, final = 0.381798 0.0209891 Final line search alpha, max atom move = 6.5268e-06 1.36991e-07 Iterations, force evaluations = 46 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045347 | 0.045347 | 0.045347 | 0.0 | 62.87 Neigh | 0.019757 | 0.019757 | 0.019757 | 0.0 | 27.39 Comm | 0.0027018 | 0.0027018 | 0.0027018 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004262 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 57 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 : 45471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45471 -234.09051 -234.09051 -57.891457 29.597743 -5.2673893 -198.00473 -234.09051 0 45488 -234.09206 -234.09206 9.150804 19.171699 -3.3102417 11.590955 -234.09206 0 Loop time of 0.0369799 on 1 procs for 17 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.090508369 -234.092055438 -234.092055438 Force two-norm initial, final = 0.44965 0.0579067 Force max component initial, final = 0.435426 0.0421434 Final line search alpha, max atom move = 3.62069e-06 1.52588e-07 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025611 | 0.025611 | 0.025611 | 0.0 | 69.26 Neigh | 0.0077667 | 0.0077667 | 0.0077667 | 0.0 | 21.00 Comm | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002285 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 45488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45488 -234.1275 -234.1275 -57.539264 36.369099 -16.705203 -192.28169 -234.1275 0 45500 -234.1301 -234.1301 -19.372269 -18.164387 -34.262782 -5.6896387 -234.1301 0 45552 -234.13211 -234.13211 0.34171395 -4.8340296 -0.41028311 6.2694546 -234.13211 0 Loop time of 0.113563 on 1 procs for 64 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127503284 -234.132109653 -234.132109653 Force two-norm initial, final = 0.445147 0.0230424 Force max component initial, final = 0.422757 0.013788 Final line search alpha, max atom move = 1.52588e-05 2.10388e-07 Iterations, force evaluations = 64 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075177 | 0.075177 | 0.075177 | 0.0 | 66.20 Neigh | 0.026656 | 0.026656 | 0.026656 | 0.0 | 23.47 Comm | 0.0040929 | 0.0040929 | 0.0040929 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.08 Other | | 0.00752 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 64 Dangerous builds = 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 : 45552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45552 -234.16721 -234.16721 -72.194641 0.3775838 -13.875125 -203.08638 -234.16721 0 45584 -234.17001 -234.17001 15.11663 29.62233 0.68170112 15.045858 -234.17001 0 Loop time of 0.0687149 on 1 procs for 32 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.167214376 -234.170011722 -234.170011722 Force two-norm initial, final = 0.457936 0.0798443 Force max component initial, final = 0.446418 0.0650892 Final line search alpha, max atom move = 1.05875e-06 6.89131e-08 Iterations, force evaluations = 32 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045278 | 0.045278 | 0.045278 | 0.0 | 65.89 Neigh | 0.016243 | 0.016243 | 0.016243 | 0.0 | 23.64 Comm | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.004658 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 34 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 : 45584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45584 -234.20159 -234.20159 -60.188699 16.160385 -11.427884 -185.2986 -234.20159 0 45600 -234.2037 -234.2037 39.943828 38.000232 129.56637 -47.735124 -234.2037 0 45617 -234.20446 -234.20446 -9.6690302 -6.3379852 -23.96812 1.299015 -234.20446 0 Loop time of 0.0533948 on 1 procs for 33 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.201593831 -234.204462612 -234.204462612 Force two-norm initial, final = 0.424106 0.05915 Force max component initial, final = 0.407214 0.0526597 Final line search alpha, max atom move = 3.99459e-06 2.10354e-07 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038026 | 0.038026 | 0.038026 | 0.0 | 71.22 Neigh | 0.0099201 | 0.0099201 | 0.0099201 | 0.0 | 18.58 Comm | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 3.37 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.06 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003574 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 45617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45617 -234.23032 -234.23032 -81.686878 -38.120064 -31.522353 -175.41822 -234.23032 0 45700 -234.23483 -234.23483 23.729706 28.094395 2.0034852 41.091237 -234.23483 0 45714 -234.23556 -234.23556 11.616385 13.937261 5.0866831 15.825212 -234.23556 0 Loop time of 0.147785 on 1 procs for 97 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.230323571 -234.235560682 -234.235560682 Force two-norm initial, final = 0.408868 0.0482957 Force max component initial, final = 0.385437 0.0347775 Final line search alpha, max atom move = 3.03337e-06 1.05493e-07 Iterations, force evaluations = 97 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093021 | 0.093021 | 0.093021 | 0.0 | 62.94 Neigh | 0.038943 | 0.038943 | 0.038943 | 0.0 | 26.35 Comm | 0.0054696 | 0.0054696 | 0.0054696 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.08 Other | | 0.01022 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 90 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45714 -234.2543 -234.2543 -49.620535 -31.307897 7.5926538 -125.14636 -234.2543 0 45751 -234.25524 -234.25524 3.6896803 4.0923191 1.1034046 5.873317 -234.25524 0 Loop time of 0.0771799 on 1 procs for 37 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25430404 -234.255240968 -234.255240968 Force two-norm initial, final = 0.291371 0.020817 Force max component initial, final = 0.274903 0.0129038 Final line search alpha, max atom move = 2.36501e-05 3.05176e-07 Iterations, force evaluations = 37 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048531 | 0.048531 | 0.048531 | 0.0 | 62.88 Neigh | 0.020558 | 0.020558 | 0.020558 | 0.0 | 26.64 Comm | 0.0029047 | 0.0029047 | 0.0029047 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.08 Other | | 0.005124 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 45751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45751 -234.26289 -234.26289 -36.348678 -48.628232 17.020991 -77.438794 -234.26289 0 45777 -234.26349 -234.26349 7.4478997 2.53076 8.4682132 11.344726 -234.26349 0 Loop time of 0.051733 on 1 procs for 26 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262893537 -234.263490903 -234.263490903 Force two-norm initial, final = 0.209595 0.0340882 Force max component initial, final = 0.170082 0.0249188 Final line search alpha, max atom move = 5.30615e-06 1.32223e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035721 | 0.035721 | 0.035721 | 0.0 | 69.05 Neigh | 0.010623 | 0.010623 | 0.010623 | 0.0 | 20.54 Comm | 0.0017734 | 0.0017734 | 0.0017734 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.003564 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 45777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45777 -234.25946 -234.25946 -7.983256 -54.09265 38.742839 -8.5999564 -234.25946 0 45782 -234.25949 -234.25949 13.59587 13.179821 14.689941 12.917847 -234.25949 0 Loop time of 0.0178599 on 1 procs for 5 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.259463673 -234.259493683 -234.259493683 Force two-norm initial, final = 0.14789 0.0533034 Force max component initial, final = 0.118793 0.0322529 Final line search alpha, max atom move = 3.18174e-06 1.0262e-07 Iterations, force evaluations = 5 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015982 | 0.015982 | 0.015982 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001428 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 45782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45782 -234.2449 -234.2449 22.122021 -43.219808 56.115417 53.470455 -234.2449 0 45786 -234.24495 -234.24495 5.6068135 8.4795708 8.3612725 -0.020402687 -234.24495 0 Loop time of 0.0241599 on 1 procs for 4 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244904772 -234.244951112 -234.244951112 Force two-norm initial, final = 0.196784 0.0376019 Force max component initial, final = 0.123229 0.0186268 Final line search alpha, max atom move = 4.31128e-06 8.03054e-08 Iterations, force evaluations = 4 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018925 | 0.018925 | 0.018925 | 0.0 | 78.33 Neigh | 0.0026264 | 0.0026264 | 0.0026264 | 0.0 | 10.87 Comm | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001846 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45786 -234.22251 -234.22251 34.465183 -45.39873 57.208365 91.585915 -234.22251 0 45800 -234.22339 -234.22339 -31.980998 -6.6742991 -46.78743 -42.481265 -234.22339 0 45806 -234.22341 -234.22341 -1.3069837 -3.1883572 -1.0587363 0.32614238 -234.22341 0 Loop time of 0.0466151 on 1 procs for 20 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.222509277 -234.223408666 -234.223408666 Force two-norm initial, final = 0.267365 0.0141364 Force max component initial, final = 0.201129 0.00700445 Final line search alpha, max atom move = 3.05176e-05 2.13759e-07 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032693 | 0.032693 | 0.032693 | 0.0 | 70.13 Neigh | 0.0091794 | 0.0091794 | 0.0091794 | 0.0 | 19.69 Comm | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 3.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003128 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 45806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45806 -234.19767 -234.19767 42.865257 -47.060627 49.57251 126.08389 -234.19767 0 45819 -234.19851 -234.19851 5.4980813 2.2296652 2.2452797 12.019299 -234.19851 0 Loop time of 0.0345981 on 1 procs for 13 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197673119 -234.198512236 -234.198512236 Force two-norm initial, final = 0.323069 0.0393487 Force max component initial, final = 0.276915 0.0263935 Final line search alpha, max atom move = 5.78128e-06 1.52588e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024512 | 0.024512 | 0.024512 | 0.0 | 70.85 Neigh | 0.0064692 | 0.0064692 | 0.0064692 | 0.0 | 18.70 Comm | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002428 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 45819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45819 -234.17348 -234.17348 59.530912 -28.680868 50.964488 156.30912 -234.17348 0 45886 -234.17456 -234.17456 12.196659 13.558605 12.417518 10.613854 -234.17456 0 Loop time of 0.181108 on 1 procs for 67 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 = -234.173480593 -234.174560184 -234.174560184 Force two-norm initial, final = 0.372501 0.05527 Force max component initial, final = 0.343335 0.0297931 Final line search alpha, max atom move = 0.041956 0.00125 Iterations, force evaluations = 67 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11879 | 0.11879 | 0.11879 | 0.0 | 65.59 Neigh | 0.042894 | 0.042894 | 0.042894 | 0.0 | 23.68 Comm | 0.0067942 | 0.0067942 | 0.0067942 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.09 Other | | 0.01247 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 109 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 : 45886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45886 -234.15323 -234.15323 69.418066 -5.6814788 56.234528 157.70115 -234.15323 0 45899 -234.15423 -234.15423 9.3691533 8.4337939 4.4834476 15.190218 -234.15423 0 Loop time of 0.0395241 on 1 procs for 13 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.153233939 -234.154230215 -234.154230215 Force two-norm initial, final = 0.373576 0.0594451 Force max component initial, final = 0.34644 0.033366 Final line search alpha, max atom move = 2.28658e-06 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027294 | 0.027294 | 0.027294 | 0.0 | 69.06 Neigh | 0.007915 | 0.007915 | 0.007915 | 0.0 | 20.03 Comm | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002912 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 45899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45899 -234.13841 -234.13841 64.253754 -0.28597199 41.238582 151.80865 -234.13841 0 45900 -234.13843 -234.13843 -49.298769 -90.200587 -61.237643 3.5419231 -234.13843 0 45926 -234.13991 -234.13991 5.9046985 3.4299769 -5.3755693 19.659688 -234.13991 0 Loop time of 0.0553329 on 1 procs for 27 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.138412619 -234.139908321 -234.139908321 Force two-norm initial, final = 0.349719 0.0504323 Force max component initial, final = 0.333553 0.0431911 Final line search alpha, max atom move = 2.63003e-06 1.13594e-07 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037265 | 0.037265 | 0.037265 | 0.0 | 67.35 Neigh | 0.012184 | 0.012184 | 0.012184 | 0.0 | 22.02 Comm | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 3.70 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.10 Other | | 0.00376 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 45926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45926 -234.12942 -234.12942 55.869069 5.130552 24.087778 138.38888 -234.12942 0 45949 -234.13069 -234.13069 -13.445959 -32.343411 -17.335512 9.3410464 -234.13069 0 Loop time of 0.045835 on 1 procs for 23 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.129422279 -234.130694791 -234.130694791 Force two-norm initial, final = 0.316064 0.0861188 Force max component initial, final = 0.304114 0.0710872 Final line search alpha, max atom move = 1.69332e-06 1.20374e-07 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031957 | 0.031957 | 0.031957 | 0.0 | 69.72 Neigh | 0.0090425 | 0.0090425 | 0.0090425 | 0.0 | 19.73 Comm | 0.0015686 | 0.0015686 | 0.0015686 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.003231 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 45949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45949 -234.12534 -234.12534 25.41466 -24.515128 2.7515269 98.007582 -234.12534 0 45960 -234.12577 -234.12577 -9.749861 -16.685778 -12.208773 -0.3550318 -234.12577 0 Loop time of 0.0377738 on 1 procs for 11 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125337768 -234.125773673 -234.125773673 Force two-norm initial, final = 0.225407 0.0577008 Force max component initial, final = 0.215415 0.0366807 Final line search alpha, max atom move = 3.88986e-06 1.42683e-07 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024877 | 0.024877 | 0.024877 | 0.0 | 65.86 Neigh | 0.0089931 | 0.0089931 | 0.0089931 | 0.0 | 23.81 Comm | 0.001333 | 0.001333 | 0.001333 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002537 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45960 -234.12399 -234.12399 13.890589 -8.944763 -1.647657 52.264186 -234.12399 0 45992 -234.12483 -234.12483 3.373165 3.7538016 -0.16157564 6.5272691 -234.12483 0 Loop time of 0.0611439 on 1 procs for 32 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.123986787 -234.124828808 -234.124828808 Force two-norm initial, final = 0.11987 0.0213718 Force max component initial, final = 0.114886 0.0143469 Final line search alpha, max atom move = 2.12712e-05 3.05176e-07 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041558 | 0.041558 | 0.041558 | 0.0 | 67.97 Neigh | 0.013336 | 0.013336 | 0.013336 | 0.0 | 21.81 Comm | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.004086 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45992 -234.12524 -234.12524 9.6917711 6.8087412 1.0824753 21.184097 -234.12524 0 46000 -234.12533 -234.12533 2.3333473 -7.8488802 2.8891549 11.959767 -234.12533 0 46008 -234.12542 -234.12542 1.6049327 2.7573672 -3.388238 5.4456689 -234.12542 0 Loop time of 0.0349491 on 1 procs for 16 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125239868 -234.125415059 -234.125415059 Force two-norm initial, final = 0.0509867 0.0196115 Force max component initial, final = 0.0465675 0.0119708 Final line search alpha, max atom move = 2.65158e-05 3.17414e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024273 | 0.024273 | 0.024273 | 0.0 | 69.45 Neigh | 0.0071518 | 0.0071518 | 0.0071518 | 0.0 | 20.46 Comm | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 3.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002274 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 20 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 : 46008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46008 -234.1278 -234.1278 -8.8353514 1.4818378 -11.223057 -16.764835 -234.1278 0 46041 -234.1281 -234.1281 1.8097421 0.041222259 4.5589613 0.82904289 -234.1281 0 Loop time of 0.0558932 on 1 procs for 33 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 = -234.127797936 -234.128096753 -234.128096753 Force two-norm initial, final = 0.0501553 0.0140758 Force max component initial, final = 0.0368537 0.0100219 Final line search alpha, max atom move = 6.09019e-05 6.10352e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038688 | 0.038688 | 0.038688 | 0.0 | 69.22 Neigh | 0.011465 | 0.011465 | 0.011465 | 0.0 | 20.51 Comm | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003762 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 28 Dangerous builds = 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 : 46041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46041 -234.1332 -234.1332 -22.271425 -0.73946088 -11.651494 -54.423321 -234.1332 0 46053 -234.13338 -234.13338 -0.83154983 -7.0670533 2.0698308 2.502573 -234.13338 0 Loop time of 0.0319951 on 1 procs for 12 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 = -234.133198024 -234.133375057 -234.133375057 Force two-norm initial, final = 0.12731 0.0209502 Force max component initial, final = 0.119634 0.0155329 Final line search alpha, max atom move = 1.35435e-05 2.10369e-07 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022285 | 0.022285 | 0.022285 | 0.0 | 69.65 Neigh | 0.0064635 | 0.0064635 | 0.0064635 | 0.0 | 20.20 Comm | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002121 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 46053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46053 -234.14217 -234.14217 -34.387699 -2.568986 -21.444009 -79.150103 -234.14217 0 46065 -234.14263 -234.14263 2.8880021 -16.192168 9.6973724 15.158801 -234.14263 0 Loop time of 0.033469 on 1 procs for 12 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.142172677 -234.142632948 -234.142632948 Force two-norm initial, final = 0.188024 0.0568548 Force max component initial, final = 0.173978 0.0355833 Final line search alpha, max atom move = 2.08872e-06 7.43234e-08 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023933 | 0.023933 | 0.023933 | 0.0 | 71.51 Neigh | 0.0060215 | 0.0060215 | 0.0060215 | 0.0 | 17.99 Comm | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.00239 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 46065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46065 -234.15581 -234.15581 -37.39215 -5.1187631 -20.306845 -86.750841 -234.15581 0 46087 -234.15688 -234.15688 0.010426227 -9.7382466 -6.8901368 16.659662 -234.15688 0 Loop time of 0.0463009 on 1 procs for 22 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.155812799 -234.156877801 -234.156877801 Force two-norm initial, final = 0.207613 0.0482827 Force max component initial, final = 0.190665 0.0366191 Final line search alpha, max atom move = 5.41076e-06 1.98137e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03158 | 0.03158 | 0.03158 | 0.0 | 68.21 Neigh | 0.0097206 | 0.0097206 | 0.0097206 | 0.0 | 20.99 Comm | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.10 Other | | 0.003353 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 46087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46087 -234.17493 -234.17493 -45.429169 7.7316629 -43.399578 -100.61959 -234.17493 0 46098 -234.17567 -234.17567 4.6755204 1.8948653 15.549628 -3.4179317 -234.17567 0 Loop time of 0.0307219 on 1 procs for 11 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.174926435 -234.17566946 -234.17566946 Force two-norm initial, final = 0.248213 0.0444848 Force max component initial, final = 0.221118 0.0341699 Final line search alpha, max atom move = 3.51583e-06 1.20136e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024014 | 0.024014 | 0.024014 | 0.0 | 78.16 Neigh | 0.0032938 | 0.0032938 | 0.0032938 | 0.0 | 10.72 Comm | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002429 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46098 -234.19692 -234.19692 -40.969948 26.186019 -25.317485 -123.77838 -234.19692 0 46100 -234.19698 -234.19698 -14.296295 -16.676992 -21.886802 -4.3250905 -234.19698 0 46119 -234.19838 -234.19838 3.9977006 -1.42714 3.863994 9.5562479 -234.19838 0 Loop time of 0.0461819 on 1 procs for 21 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.196915251 -234.198378269 -234.198378269 Force two-norm initial, final = 0.290686 0.0333983 Force max component initial, final = 0.271972 0.0210013 Final line search alpha, max atom move = 7.26564e-06 1.52588e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0309 | 0.0309 | 0.0309 | 0.0 | 66.91 Neigh | 0.010468 | 0.010468 | 0.010468 | 0.0 | 22.67 Comm | 0.001646 | 0.001646 | 0.001646 | 0.0 | 3.56 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.11 Other | | 0.003098 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 46119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46119 -234.22055 -234.22055 -36.158642 32.077353 -39.413384 -101.1399 -234.22055 0 46165 -234.22251 -234.22251 7.7685512 8.9253987 2.8620783 11.518177 -234.22251 0 Loop time of 0.071698 on 1 procs for 46 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 = -234.220546938 -234.222511975 -234.222511975 Force two-norm initial, final = 0.259511 0.0362576 Force max component initial, final = 0.2222 0.0253077 Final line search alpha, max atom move = 4.65663e-06 1.17849e-07 Iterations, force evaluations = 46 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050689 | 0.050689 | 0.050689 | 0.0 | 70.70 Neigh | 0.013506 | 0.013506 | 0.013506 | 0.0 | 18.84 Comm | 0.0024207 | 0.0024207 | 0.0024207 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.09 Other | | 0.005019 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 46165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46165 -234.2429 -234.2429 -21.287619 53.460271 -40.391731 -76.931398 -234.2429 0 46177 -234.24339 -234.24339 6.1407106 7.6500427 1.818153 8.9539362 -234.24339 0 Loop time of 0.025712 on 1 procs for 12 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.242897615 -234.243385719 -234.243385719 Force two-norm initial, final = 0.229291 0.0307083 Force max component initial, final = 0.168992 0.0196714 Final line search alpha, max atom move = 1.04248e-05 2.0507e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018296 | 0.018296 | 0.018296 | 0.0 | 71.16 Neigh | 0.0048654 | 0.0048654 | 0.0048654 | 0.0 | 18.92 Comm | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001661 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 46177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46177 -234.25733 -234.25733 -6.6217477 56.456596 -35.931046 -40.390792 -234.25733 0 46179 -234.25736 -234.25736 26.668279 32.304743 17.174127 30.525966 -234.25736 0 Loop time of 0.0171719 on 1 procs for 2 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257334203 -234.257357596 -234.257357596 Force two-norm initial, final = 0.174293 0.108878 Force max component initial, final = 0.124006 0.0709366 Final line search alpha, max atom move = 6.56709e-07 4.65847e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014697 | 0.014697 | 0.014697 | 0.0 | 85.59 Neigh | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 3.59 Comm | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.13 Other | | 0.001363 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 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 : 46179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46179 -234.26157 -234.26157 34.432792 80.937049 -10.250016 32.611344 -234.26157 0 46180 -234.26157 -234.26157 34.432792 80.937049 -10.250016 32.611344 -234.26157 0 Loop time of 0.0181231 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261570781 -234.261570781 -234.261570781 Force two-norm initial, final = 0.194993 0.194993 Force max component initial, final = 0.177764 0.177764 Final line search alpha, max atom move = 2.14593e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016048 | 0.016048 | 0.016048 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001577 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 46180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46180 -234.2542 -234.2542 65.147316 127.40175 -25.088288 93.128489 -234.2542 0 46200 -234.25434 -234.25434 -16.807368 -11.233831 -25.417421 -13.770852 -234.25434 0 46208 -234.25437 -234.25437 -0.49806245 2.979803 -1.9403041 -2.5336862 -234.25437 0 Loop time of 0.0543921 on 1 procs for 28 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254200356 -234.254369147 -234.254369147 Force two-norm initial, final = 0.351571 0.0122229 Force max component initial, final = 0.279815 0.00654344 Final line search alpha, max atom move = 6.10352e-05 3.9938e-07 Iterations, force evaluations = 28 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039569 | 0.039569 | 0.039569 | 0.0 | 72.75 Neigh | 0.0087094 | 0.0087094 | 0.0087094 | 0.0 | 16.01 Comm | 0.001837 | 0.001837 | 0.001837 | 0.0 | 3.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.004208 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 46208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46208 -234.23473 -234.23473 51.83526 42.538403 -4.5011435 117.46852 -234.23473 0 46236 -234.23544 -234.23544 3.7914104 4.2766026 2.7592806 4.3383479 -234.23544 0 Loop time of 0.054878 on 1 procs for 28 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234731932 -234.235441839 -234.235441839 Force two-norm initial, final = 0.281364 0.0174313 Force max component initial, final = 0.258037 0.00952872 Final line search alpha, max atom move = 3.05176e-05 2.90793e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035259 | 0.035259 | 0.035259 | 0.0 | 64.25 Neigh | 0.013696 | 0.013696 | 0.013696 | 0.0 | 24.96 Comm | 0.002094 | 0.002094 | 0.002094 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.09 Other | | 0.003778 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 32 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 : 46236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46236 -234.20528 -234.20528 71.464747 30.153032 9.9419847 174.29922 -234.20528 0 46256 -234.20692 -234.20692 8.8506699 15.01804 0.04843999 11.485529 -234.20692 0 Loop time of 0.0513551 on 1 procs for 20 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.205279084 -234.206920853 -234.206920853 Force two-norm initial, final = 0.400953 0.0449337 Force max component initial, final = 0.38292 0.0330029 Final line search alpha, max atom move = 4.62346e-06 1.52588e-07 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035799 | 0.035799 | 0.035799 | 0.0 | 69.71 Neigh | 0.0095894 | 0.0095894 | 0.0095894 | 0.0 | 18.67 Comm | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.004066 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 46256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46256 -234.16896 -234.16896 83.770103 22.292066 12.625997 216.39225 -234.16896 0 46273 -234.17155 -234.17155 12.493263 13.4072 11.370901 12.701686 -234.17155 0 Loop time of 0.0361769 on 1 procs for 17 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.168964493 -234.171550192 -234.171550192 Force two-norm initial, final = 0.493031 0.0537072 Force max component initial, final = 0.475471 0.0294694 Final line search alpha, max atom move = 2.88715e-06 8.50826e-08 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026445 | 0.026445 | 0.026445 | 0.0 | 73.10 Neigh | 0.0058448 | 0.0058448 | 0.0058448 | 0.0 | 16.16 Comm | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.002658 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46273 -234.12882 -234.12882 87.650191 1.2902664 25.773057 235.88725 -234.12882 0 46289 -234.13206 -234.13206 37.673654 57.853314 20.678401 34.489247 -234.13206 0 Loop time of 0.0373571 on 1 procs for 16 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.128822416 -234.132062696 -234.132062696 Force two-norm initial, final = 0.536927 0.158078 Force max component initial, final = 0.518403 0.127205 Final line search alpha, max atom move = 2.98472e-07 3.79671e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026786 | 0.026786 | 0.026786 | 0.0 | 71.70 Neigh | 0.0065081 | 0.0065081 | 0.0065081 | 0.0 | 17.42 Comm | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002717 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 17 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 : 46289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46289 -234.08733 -234.08733 109.42112 31.115639 34.665334 262.48238 -234.08733 0 46300 -234.09012 -234.09012 -157.59592 -207.49338 -102.74682 -162.54757 -234.09012 0 46379 -234.0932 -234.0932 7.4977084 8.5788785 6.8121862 7.1020605 -234.0932 0 Loop time of 0.148364 on 1 procs for 90 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.087332507 -234.093204075 -234.093204075 Force two-norm initial, final = 0.600433 0.0318403 Force max component initial, final = 0.576933 0.0188641 Final line search alpha, max atom move = 1.00389e-05 1.89375e-07 Iterations, force evaluations = 90 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098771 | 0.098771 | 0.098771 | 0.0 | 66.57 Neigh | 0.032908 | 0.032908 | 0.032908 | 0.0 | 22.18 Comm | 0.0053816 | 0.0053816 | 0.0053816 | 0.0 | 3.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.08 Other | | 0.01115 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 74 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 : 46379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46379 -234.05128 -234.05128 75.034243 -19.620257 20.7287 223.99429 -234.05128 0 46400 -234.0534 -234.0534 -79.743458 -107.21978 -74.187736 -57.822856 -234.0534 0 46422 -234.05374 -234.05374 11.072578 9.2763831 14.610755 9.3305946 -234.05374 0 Loop time of 0.0704091 on 1 procs for 43 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.051277234 -234.053740316 -234.053740316 Force two-norm initial, final = 0.50925 0.0442158 Force max component initial, final = 0.492474 0.0321307 Final line search alpha, max atom move = 3.90156e-06 1.2536e-07 Iterations, force evaluations = 43 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044649 | 0.044649 | 0.044649 | 0.0 | 63.41 Neigh | 0.018661 | 0.018661 | 0.018661 | 0.0 | 26.50 Comm | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 3.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.07 Other | | 0.004257 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46422 -234.06687 -234.06687 -15.590139 -4.9145618 30.249449 -72.105302 -234.06687 0 46441 -234.06713 -234.06713 5.4695976 6.5060557 4.4444104 5.4583266 -234.06713 0 Loop time of 0.0308731 on 1 procs for 19 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.06687164 -234.067132093 -234.067132093 Force two-norm initial, final = 0.175753 0.0237592 Force max component initial, final = 0.158561 0.0143063 Final line search alpha, max atom move = 1.55556e-05 2.22544e-07 Iterations, force evaluations = 19 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022907 | 0.022907 | 0.022907 | 0.0 | 74.20 Neigh | 0.004905 | 0.004905 | 0.004905 | 0.0 | 15.89 Comm | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.11 Other | | 0.002038 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 46441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46441 -234.02918 -234.02918 69.977883 -16.152183 20.797508 205.28832 -234.02918 0 46500 -234.03137 -234.03137 5.7083678 4.038577 3.0605673 10.025959 -234.03137 0 Loop time of 0.098562 on 1 procs for 59 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.029180856 -234.03137237 -234.03137237 Force two-norm initial, final = 0.464086 0.0273893 Force max component initial, final = 0.451405 0.0220418 Final line search alpha, max atom move = 1.05215e-05 2.31911e-07 Iterations, force evaluations = 59 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064448 | 0.064448 | 0.064448 | 0.0 | 65.39 Neigh | 0.023632 | 0.023632 | 0.023632 | 0.0 | 23.98 Comm | 0.0037358 | 0.0037358 | 0.0037358 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.08 Other | | 0.006669 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 54 Dangerous builds = 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 : 46500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46500 -233.99911 -233.99911 66.997212 -12.122349 21.508543 191.60544 -233.99911 0 46537 -234.00061 -234.00061 -4.4299919 -2.0324969 -8.7890973 -2.4683814 -234.00061 0 Loop time of 0.0614948 on 1 procs for 37 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.999110034 -234.000611441 -234.000611441 Force two-norm initial, final = 0.432864 0.021846 Force max component initial, final = 0.421405 0.0193345 Final line search alpha, max atom move = 4.21816e-05 8.15562e-07 Iterations, force evaluations = 37 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04308 | 0.04308 | 0.04308 | 0.0 | 70.05 Neigh | 0.01196 | 0.01196 | 0.01196 | 0.0 | 19.45 Comm | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.10 Other | | 0.004256 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 46537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46537 -233.97476 -233.97476 46.700163 -19.332585 10.200034 149.23304 -233.97476 0 46590 -233.97607 -233.97607 5.7399481 1.9167524 8.7480104 6.5550815 -233.97607 0 Loop time of 0.091279 on 1 procs for 53 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.974760416 -233.976071101 -233.976071101 Force two-norm initial, final = 0.339108 0.0263029 Force max component initial, final = 0.328286 0.0192476 Final line search alpha, max atom move = 1.52588e-05 2.93694e-07 Iterations, force evaluations = 53 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059206 | 0.059206 | 0.059206 | 0.0 | 64.86 Neigh | 0.02234 | 0.02234 | 0.02234 | 0.0 | 24.47 Comm | 0.0033617 | 0.0033617 | 0.0033617 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.09 Other | | 0.006286 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 54 Dangerous builds = 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 : 46590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46590 -233.95671 -233.95671 41.48684 -20.249875 25.646242 119.06415 -233.95671 0 46600 -233.95713 -233.95713 -3.4127123 -4.9667174 2.1059141 -7.3773336 -233.95713 0 46610 -233.95724 -233.95724 6.762216 6.2575645 6.97938 7.0497035 -233.95724 0 Loop time of 0.0424199 on 1 procs for 20 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956708602 -233.957241652 -233.957241652 Force two-norm initial, final = 0.2761 0.0299917 Force max component initial, final = 0.261958 0.0155082 Final line search alpha, max atom move = 1.05556e-05 1.63698e-07 Iterations, force evaluations = 20 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02924 | 0.02924 | 0.02924 | 0.0 | 68.93 Neigh | 0.0085537 | 0.0085537 | 0.0085537 | 0.0 | 20.16 Comm | 0.00157 | 0.00157 | 0.00157 | 0.0 | 3.70 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003001 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 24 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 : 46610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46610 -233.9436 -233.9436 28.130546 -17.567022 19.860422 82.098238 -233.9436 0 46669 -233.94457 -233.94457 0.85863009 -1.6443561 2.5236118 1.6966345 -233.94457 0 Loop time of 0.096261 on 1 procs for 59 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943598659 -233.944570086 -233.944570086 Force two-norm initial, final = 0.194971 0.0161723 Force max component initial, final = 0.180647 0.0055532 Final line search alpha, max atom move = 3.05176e-05 1.6947e-07 Iterations, force evaluations = 59 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060816 | 0.060816 | 0.060816 | 0.0 | 63.18 Neigh | 0.025748 | 0.025748 | 0.025748 | 0.0 | 26.75 Comm | 0.003545 | 0.003545 | 0.003545 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.10 Other | | 0.006054 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 46669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46669 -233.93673 -233.93673 11.028516 -19.626886 10.29732 42.415113 -233.93673 0 46700 -233.93696 -233.93696 8.8118591 10.707364 6.8367861 8.8914275 -233.93696 0 46701 -233.93696 -233.93696 8.8118591 10.707364 6.8367861 8.8914275 -233.93696 0 Loop time of 0.060045 on 1 procs for 32 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 = -233.93673035 -233.936964555 -233.936964555 Force two-norm initial, final = 0.10763 0.0379756 Force max component initial, final = 0.0933384 0.0235654 Final line search alpha, max atom move = 8.15846e-06 1.92257e-07 Iterations, force evaluations = 32 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042587 | 0.042587 | 0.042587 | 0.0 | 70.93 Neigh | 0.010937 | 0.010937 | 0.010937 | 0.0 | 18.22 Comm | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 3.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.004335 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 46701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46701 -233.93464 -233.93464 12.111923 5.3248048 9.0936386 21.917327 -233.93464 0 46703 -233.93464 -233.93464 -4.9361973 -9.7490887 -6.8843911 1.8248878 -233.93464 0 Loop time of 0.0182261 on 1 procs for 2 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.934641488 -233.934641517 -233.934641517 Force two-norm initial, final = 0.0553722 0.0301141 Force max component initial, final = 0.0482324 0.021455 Final line search alpha, max atom move = 1.46783e-05 3.14923e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014417 | 0.014417 | 0.014417 | 0.0 | 79.10 Neigh | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 10.56 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001337 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46703 -233.93776 -233.93776 -6.9441507 -0.077350565 -10.355781 -10.399321 -233.93776 0 46705 -233.93776 -233.93776 4.5050019 9.3093255 1.9231694 2.2825107 -233.93776 0 Loop time of 0.0190189 on 1 procs for 2 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.937759617 -233.937760675 -233.937760675 Force two-norm initial, final = 0.0364272 0.0273197 Force max component initial, final = 0.0228861 0.0204868 Final line search alpha, max atom move = 1.49597e-05 3.06476e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015923 | 0.015923 | 0.015923 | 0.0 | 83.72 Neigh | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 4.96 Comm | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001582 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 46705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46705 -233.94612 -233.94612 -4.2278123 30.822744 -7.0851452 -36.421035 -233.94612 0 46707 -233.94614 -233.94614 14.625478 17.614931 9.6661503 16.595352 -233.94614 0 Loop time of 0.0152738 on 1 procs for 2 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.946123771 -233.94613555 -233.94613555 Force two-norm initial, final = 0.110397 0.0646822 Force max component initial, final = 0.080151 0.038759 Final line search alpha, max atom move = 2.52202e-06 9.77507e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012762 | 0.012762 | 0.012762 | 0.0 | 83.56 Neigh | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 6.22 Comm | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001134 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 46707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46707 -233.95934 -233.95934 -4.2180648 43.852479 -4.3259179 -52.180755 -233.95934 0 46723 -233.95995 -233.95995 3.2880474 2.7111391 -0.32774601 7.4807491 -233.95995 0 Loop time of 0.0324509 on 1 procs for 16 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.959341001 -233.959947967 -233.959947967 Force two-norm initial, final = 0.161323 0.0215949 Force max component initial, final = 0.114828 0.0164633 Final line search alpha, max atom move = 1.89038e-05 3.1122e-07 Iterations, force evaluations = 16 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024775 | 0.024775 | 0.024775 | 0.0 | 76.35 Neigh | 0.004355 | 0.004355 | 0.004355 | 0.0 | 13.42 Comm | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.11 Other | | 0.002302 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 46723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46723 -233.97829 -233.97829 -30.049094 26.023984 -18.374697 -97.796567 -233.97829 0 46752 -233.97891 -233.97891 5.3308116 11.995912 -5.2244115 9.2209342 -233.97891 0 Loop time of 0.053786 on 1 procs for 29 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.978291996 -233.978911512 -233.978911512 Force two-norm initial, final = 0.233015 0.0373119 Force max component initial, final = 0.215197 0.0263905 Final line search alpha, max atom move = 7.85784e-06 2.07372e-07 Iterations, force evaluations = 29 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035741 | 0.035741 | 0.035741 | 0.0 | 66.45 Neigh | 0.012347 | 0.012347 | 0.012347 | 0.0 | 22.96 Comm | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.10 Other | | 0.003766 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 46752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46752 -234.0025 -234.0025 -43.216888 28.471379 -25.444252 -132.67779 -234.0025 0 46766 -234.00323 -234.00323 8.8311335 15.865121 11.545789 -0.91750994 -234.00323 0 Loop time of 0.039572 on 1 procs for 14 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00249711 -234.003229095 -234.003229095 Force two-norm initial, final = 0.309706 0.0496847 Force max component initial, final = 0.291915 0.034895 Final line search alpha, max atom move = 2.79179e-06 9.74196e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028045 | 0.028045 | 0.028045 | 0.0 | 70.87 Neigh | 0.0074301 | 0.0074301 | 0.0074301 | 0.0 | 18.78 Comm | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002692 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 46766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46766 -234.03135 -234.03135 -50.085628 27.571794 -8.4821001 -169.34658 -234.03135 0 46783 -234.03299 -234.03299 14.053366 16.915101 13.276108 11.968889 -234.03299 0 Loop time of 0.0373881 on 1 procs for 17 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.031349422 -234.032993847 -234.032993847 Force two-norm initial, final = 0.387492 0.0655617 Force max component initial, final = 0.372534 0.0371966 Final line search alpha, max atom move = 1.41511e-06 5.26374e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026171 | 0.026171 | 0.026171 | 0.0 | 70.00 Neigh | 0.0076685 | 0.0076685 | 0.0076685 | 0.0 | 20.51 Comm | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002261 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 46783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46783 -234.06508 -234.06508 -48.854556 31.126713 -4.5269961 -173.16338 -234.06508 0 46800 -234.06754 -234.06754 -16.570904 -69.812353 2.4852254 17.614416 -234.06754 0 46833 -234.06928 -234.06928 4.5837268 5.6272301 2.9053171 5.2186331 -234.06928 0 Loop time of 0.0789952 on 1 procs for 50 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.065075791 -234.069281576 -234.069281576 Force two-norm initial, final = 0.399241 0.0234873 Force max component initial, final = 0.380852 0.0123716 Final line search alpha, max atom move = 1.23337e-05 1.52588e-07 Iterations, force evaluations = 50 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052183 | 0.052183 | 0.052183 | 0.0 | 66.06 Neigh | 0.018923 | 0.018923 | 0.018923 | 0.0 | 23.95 Comm | 0.0028214 | 0.0028214 | 0.0028214 | 0.0 | 3.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.07 Other | | 0.004997 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 46833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46833 -234.10479 -234.10479 -58.596722 27.237089 -12.264691 -190.76256 -234.10479 0 46865 -234.10727 -234.10727 8.0569153 17.602544 -2.0006038 8.5688054 -234.10727 0 Loop time of 0.051755 on 1 procs for 32 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.104793429 -234.107274289 -234.107274289 Force two-norm initial, final = 0.436392 0.0492846 Force max component initial, final = 0.419473 0.0386913 Final line search alpha, max atom move = 2.54018e-06 9.82827e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036355 | 0.036355 | 0.036355 | 0.0 | 70.24 Neigh | 0.010437 | 0.010437 | 0.010437 | 0.0 | 20.17 Comm | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003217 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 46865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46865 -234.14329 -234.14329 -56.245331 37.779678 -16.082013 -190.43366 -234.14329 0 46900 -234.14578 -234.14578 -0.76805173 32.899139 10.477536 -45.68083 -234.14578 0 46942 -234.1467 -234.1467 19.2351 24.581308 11.616303 21.507688 -234.1467 0 Loop time of 0.130135 on 1 procs for 77 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.143290003 -234.146702981 -234.146702981 Force two-norm initial, final = 0.43747 0.07883 Force max component initial, final = 0.418659 0.0540142 Final line search alpha, max atom move = 1.83743e-06 9.92475e-08 Iterations, force evaluations = 77 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085687 | 0.085687 | 0.085687 | 0.0 | 65.84 Neigh | 0.030984 | 0.030984 | 0.030984 | 0.0 | 23.81 Comm | 0.0046766 | 0.0046766 | 0.0046766 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.09 Other | | 0.008647 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 76 Dangerous builds = 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 : 46942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46942 -234.18118 -234.18118 -48.830174 32.44685 -2.4949697 -176.4424 -234.18118 0 46969 -234.18294 -234.18294 8.8333107 3.3030424 11.967842 11.229048 -234.18294 0 Loop time of 0.0526919 on 1 procs for 27 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.181177931 -234.182940934 -234.182940934 Force two-norm initial, final = 0.406409 0.0415633 Force max component initial, final = 0.38781 0.0262999 Final line search alpha, max atom move = 6.53801e-06 1.71949e-07 Iterations, force evaluations = 27 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035654 | 0.035654 | 0.035654 | 0.0 | 67.67 Neigh | 0.011539 | 0.011539 | 0.011539 | 0.0 | 21.90 Comm | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.0036 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 46969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46969 -234.21235 -234.21235 -59.789639 -7.382168 -1.1456458 -170.8411 -234.21235 0 46987 -234.21428 -234.21428 4.5712016 8.6200935 1.5247196 3.5687917 -234.21428 0 Loop time of 0.048496 on 1 procs for 18 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212351452 -234.214284588 -234.214284588 Force two-norm initial, final = 0.384673 0.0347776 Force max component initial, final = 0.375434 0.018937 Final line search alpha, max atom move = 8.05765e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031964 | 0.031964 | 0.031964 | 0.0 | 65.91 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 23.46 Comm | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003365 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 26 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 : 46987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46987 -234.23701 -234.23701 -59.107161 -18.745686 -7.1316863 -151.44411 -234.23701 0 47000 -234.23836 -234.23836 124.9822 160.5126 87.526499 126.90748 -234.23836 0 47058 -234.24061 -234.24061 6.6394816 6.7791877 -1.4999414 14.639199 -234.24061 0 Loop time of 0.107006 on 1 procs for 71 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237010107 -234.240610359 -234.240610359 Force two-norm initial, final = 0.34255 0.039174 Force max component initial, final = 0.332746 0.0321715 Final line search alpha, max atom move = 4.54602e-06 1.46252e-07 Iterations, force evaluations = 71 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071524 | 0.071524 | 0.071524 | 0.0 | 66.84 Neigh | 0.024124 | 0.024124 | 0.024124 | 0.0 | 22.54 Comm | 0.0039535 | 0.0039535 | 0.0039535 | 0.0 | 3.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.09 Other | | 0.007283 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 47058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47058 -234.25446 -234.25446 -43.374805 -31.697047 -0.36432014 -98.063047 -234.25446 0 47100 -234.2552 -234.2552 -7.7353684 -17.704395 -16.271652 10.769942 -234.2552 0 47113 -234.25527 -234.25527 -2.1929879 -3.5356088 -2.3806638 -0.66269098 -234.25527 0 Loop time of 0.0934889 on 1 procs for 55 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254464057 -234.255271148 -234.255271148 Force two-norm initial, final = 0.23279 0.0146731 Force max component initial, final = 0.215418 0.00776571 Final line search alpha, max atom move = 6.10352e-05 4.73981e-07 Iterations, force evaluations = 55 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060202 | 0.060202 | 0.060202 | 0.0 | 64.39 Neigh | 0.023238 | 0.023238 | 0.023238 | 0.0 | 24.86 Comm | 0.0034585 | 0.0034585 | 0.0034585 | 0.0 | 3.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.09 Other | | 0.006481 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 47113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47113 -234.25773 -234.25773 -31.007274 -48.654257 11.532145 -55.899711 -234.25773 0 47124 -234.25787 -234.25787 4.5758428 10.3665 0.28777497 3.0732535 -234.25787 0 Loop time of 0.0290511 on 1 procs for 11 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257731001 -234.257873436 -234.257873436 Force two-norm initial, final = 0.166973 0.0255291 Force max component initial, final = 0.122783 0.022771 Final line search alpha, max atom move = 1.20293e-05 2.73919e-07 Iterations, force evaluations = 11 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021582 | 0.021582 | 0.021582 | 0.0 | 74.29 Neigh | 0.0043507 | 0.0043507 | 0.0043507 | 0.0 | 14.98 Comm | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002128 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3461 ave 3461 max 3461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 47124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47124 -234.24854 -234.24854 -0.61802217 -38.429165 26.905583 9.6695159 -234.24854 0 47126 -234.24856 -234.24856 2.9216689 3.699404 4.9370082 0.12859435 -234.24856 0 Loop time of 0.0143368 on 1 procs for 2 steps with 116 atoms 111.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248538195 -234.24855966 -234.24855966 Force two-norm initial, final = 0.106142 0.0195624 Force max component initial, final = 0.0844019 0.0108418 Final line search alpha, max atom move = 2.5411e-05 2.755e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012733 | 0.012733 | 0.012733 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.001198 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 47126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47126 -234.22913 -234.22913 19.202133 -47.41284 41.740477 63.278762 -234.22913 0 47140 -234.22952 -234.22952 6.5234741 6.9837025 10.248745 2.3379747 -234.22952 0 Loop time of 0.0411358 on 1 procs for 14 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.229130986 -234.229522476 -234.229522476 Force two-norm initial, final = 0.201796 0.0287009 Force max component initial, final = 0.138978 0.0225069 Final line search alpha, max atom move = 7.99704e-06 1.79989e-07 Iterations, force evaluations = 14 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027909 | 0.027909 | 0.027909 | 0.0 | 67.84 Neigh | 0.0087287 | 0.0087287 | 0.0087287 | 0.0 | 21.22 Comm | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.003 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47140 -234.20343 -234.20343 40.268817 -42.219664 52.835941 110.19017 -234.20343 0 47159 -234.20413 -234.20413 6.2222842 11.00449 -10.719262 18.381625 -234.20413 0 Loop time of 0.0419159 on 1 procs for 19 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.20342879 -234.204131378 -234.204131378 Force two-norm initial, final = 0.290157 0.0541072 Force max component initial, final = 0.242017 0.040368 Final line search alpha, max atom move = 3.77993e-06 1.52588e-07 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028631 | 0.028631 | 0.028631 | 0.0 | 68.31 Neigh | 0.0091069 | 0.0091069 | 0.0091069 | 0.0 | 21.73 Comm | 0.00144 | 0.00144 | 0.00144 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.002708 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 47159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47159 -234.17532 -234.17532 53.040495 -30.677218 33.505788 156.29291 -234.17532 0 47184 -234.17667 -234.17667 10.099361 14.15417 6.0866521 10.05726 -234.17667 0 Loop time of 0.052582 on 1 procs for 25 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.175316687 -234.17666517 -234.17666517 Force two-norm initial, final = 0.366 0.042188 Force max component initial, final = 0.343307 0.0311024 Final line search alpha, max atom move = 4.24872e-06 1.32145e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034889 | 0.034889 | 0.034889 | 0.0 | 66.35 Neigh | 0.012193 | 0.012193 | 0.012193 | 0.0 | 23.19 Comm | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003557 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 47184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47184 -234.14964 -234.14964 64.322191 -15.254461 47.716447 160.50459 -234.14964 0 47200 -234.15074 -234.15074 4.0896163 -7.5818429 13.204271 6.6464209 -234.15074 0 47206 -234.15078 -234.15078 16.658614 14.107144 12.651874 23.216824 -234.15078 0 Loop time of 0.0419931 on 1 procs for 22 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.149639304 -234.150784613 -234.150784613 Force two-norm initial, final = 0.376175 0.0707261 Force max component initial, final = 0.352604 0.0509947 Final line search alpha, max atom move = 1.92423e-06 9.81257e-08 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029048 | 0.029048 | 0.029048 | 0.0 | 69.17 Neigh | 0.0086317 | 0.0086317 | 0.0086317 | 0.0 | 20.56 Comm | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 3.43 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.11 Other | | 0.002809 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 47206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47206 -234.12772 -234.12772 72.834182 -5.3648897 50.00437 173.86306 -234.12772 0 47253 -234.12995 -234.12995 3.7960796 4.0939761 3.8909614 3.4033013 -234.12995 0 Loop time of 0.0778959 on 1 procs for 47 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127718842 -234.129949715 -234.129949715 Force two-norm initial, final = 0.408403 0.0165206 Force max component initial, final = 0.382003 0.00899817 Final line search alpha, max atom move = 4.00079e-05 3.59998e-07 Iterations, force evaluations = 47 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048784 | 0.048784 | 0.048784 | 0.0 | 62.63 Neigh | 0.021312 | 0.021312 | 0.021312 | 0.0 | 27.36 Comm | 0.0029702 | 0.0029702 | 0.0029702 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.07 Other | | 0.004773 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47253 -234.11364 -234.11364 54.650664 -6.2166176 33.778772 136.38984 -234.11364 0 47300 -234.1148 -234.1148 -21.029546 -5.0370793 -14.395325 -43.656236 -234.1148 0 47304 -234.11481 -234.11481 0.93314931 0.080485658 -0.36547004 3.0844323 -234.11481 0 Loop time of 0.0700562 on 1 procs for 51 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.113638552 -234.114808159 -234.114808159 Force two-norm initial, final = 0.31494 0.0105125 Force max component initial, final = 0.299731 0.0067776 Final line search alpha, max atom move = 6.10352e-05 4.13672e-07 Iterations, force evaluations = 51 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048633 | 0.048633 | 0.048633 | 0.0 | 69.42 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 20.51 Comm | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 3.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.004617 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 38 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 : 47304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47304 -234.10469 -234.10469 43.333583 -2.9736767 21.902602 111.07182 -234.10469 0 47323 -234.10515 -234.10515 3.101135 1.6608667 2.9254031 4.7171353 -234.10515 0 Loop time of 0.0397081 on 1 procs for 19 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.104688205 -234.105154957 -234.105154957 Force two-norm initial, final = 0.254016 0.0157954 Force max component initial, final = 0.244132 0.0103669 Final line search alpha, max atom move = 5.02817e-05 5.21264e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027875 | 0.027875 | 0.027875 | 0.0 | 70.20 Neigh | 0.007715 | 0.007715 | 0.007715 | 0.0 | 19.43 Comm | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.11 Other | | 0.002693 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 20 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 : 47323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47323 -234.09982 -234.09982 35.262207 4.0318637 17.985765 83.768993 -234.09982 0 47372 -234.10036 -234.10036 -2.9911847 -4.5032045 -0.1003151 -4.3700344 -234.10036 0 Loop time of 0.08955 on 1 procs for 49 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.099819241 -234.10035662 -234.10035662 Force two-norm initial, final = 0.19259 0.0160531 Force max component initial, final = 0.184142 0.00990035 Final line search alpha, max atom move = 2.67918e-05 2.65248e-07 Iterations, force evaluations = 49 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061577 | 0.061577 | 0.061577 | 0.0 | 68.76 Neigh | 0.018178 | 0.018178 | 0.018178 | 0.0 | 20.30 Comm | 0.0031476 | 0.0031476 | 0.0031476 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.10 Other | | 0.006561 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 47372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47372 -234.09859 -234.09859 15.805429 -0.70706556 7.6460122 40.477339 -234.09859 0 47373 -234.09859 -234.09859 15.805429 -0.70706556 7.6460122 40.477339 -234.09859 0 Loop time of 0.01632 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.098586827 -234.098586827 -234.098586827 Force two-norm initial, final = 0.0931357 0.0931357 Force max component initial, final = 0.0889872 0.0889872 Final line search alpha, max atom move = 8.57358e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013803 | 0.013803 | 0.013803 | 0.0 | 84.58 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.71 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001286 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 47373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47373 -234.09913 -234.09913 20.769715 2.1963247 8.3781927 51.734627 -234.09913 0 47400 -234.09933 -234.09933 5.3888834 25.472804 6.3668092 -15.672962 -234.09933 0 47428 -234.09953 -234.09953 2.4599872 2.7387194 -0.024652162 4.6658943 -234.09953 0 Loop time of 0.080513 on 1 procs for 55 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.099126108 -234.099529234 -234.099529234 Force two-norm initial, final = 0.117531 0.0139257 Force max component initial, final = 0.113736 0.0102574 Final line search alpha, max atom move = 5.73783e-05 5.88553e-07 Iterations, force evaluations = 55 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05469 | 0.05469 | 0.05469 | 0.0 | 67.93 Neigh | 0.017564 | 0.017564 | 0.017564 | 0.0 | 21.82 Comm | 0.0028708 | 0.0028708 | 0.0028708 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005308 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 48 Dangerous builds = 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 : 47428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47428 -234.10224 -234.10224 -5.8330546 5.5332877 -5.8343176 -17.198134 -234.10224 0 47431 -234.10224 -234.10224 6.0879491 10.689434 5.2199612 2.3544526 -234.10224 0 Loop time of 0.016978 on 1 procs for 3 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.102237363 -234.102241758 -234.102241758 Force two-norm initial, final = 0.0438324 0.0298073 Force max component initial, final = 0.0378112 0.0235004 Final line search alpha, max atom move = 1.2986e-05 3.05176e-07 Iterations, force evaluations = 3 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014529 | 0.014529 | 0.014529 | 0.0 | 85.58 Neigh | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 3.73 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001335 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 47431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47431 -234.10779 -234.10779 -13.795169 15.919362 -6.9752664 -50.329604 -234.10779 0 47446 -234.10806 -234.10806 6.840591 -2.208405 10.334275 12.395903 -234.10806 0 Loop time of 0.0383129 on 1 procs for 15 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.107794506 -234.108060966 -234.108060966 Force two-norm initial, final = 0.123736 0.0392798 Force max component initial, final = 0.11065 0.0272547 Final line search alpha, max atom move = 5.5986e-06 1.52588e-07 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027146 | 0.027146 | 0.027146 | 0.0 | 70.85 Neigh | 0.0071256 | 0.0071256 | 0.0071256 | 0.0 | 18.60 Comm | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002634 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 47446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47446 -234.11766 -234.11766 -23.177164 7.0487691 -8.1865866 -68.393676 -234.11766 0 47470 -234.11835 -234.11835 4.5463354 2.4903213 6.1746844 4.9740007 -234.11835 0 Loop time of 0.042371 on 1 procs for 24 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.117657274 -234.118353798 -234.118353798 Force two-norm initial, final = 0.161258 0.0248657 Force max component initial, final = 0.150354 0.0135726 Final line search alpha, max atom move = 1.12424e-05 1.52588e-07 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030533 | 0.030533 | 0.030533 | 0.0 | 72.06 Neigh | 0.0076048 | 0.0076048 | 0.0076048 | 0.0 | 17.95 Comm | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.002802 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 47470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47470 -234.13327 -234.13327 -35.16578 15.919136 -19.410904 -102.00557 -234.13327 0 47485 -234.13373 -234.13373 6.7466961 17.172659 1.9851232 1.0823062 -234.13373 0 Loop time of 0.0378671 on 1 procs for 15 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.133271854 -234.133728645 -234.133728645 Force two-norm initial, final = 0.23522 0.0439898 Force max component initial, final = 0.224222 0.0377405 Final line search alpha, max atom move = 6.11284e-06 2.30702e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025394 | 0.025394 | 0.025394 | 0.0 | 67.06 Neigh | 0.0086489 | 0.0086489 | 0.0086489 | 0.0 | 22.84 Comm | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002466 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 47485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47485 -234.15329 -234.15329 -38.716364 34.51262 -29.122062 -121.53965 -234.15329 0 47500 -234.15423 -234.15423 11.083345 9.7062587 9.7787394 13.765036 -234.15423 0 47502 -234.15423 -234.15423 10.927881 9.5243936 9.5987253 13.660523 -234.15423 0 Loop time of 0.043931 on 1 procs for 17 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 = -234.153290754 -234.154231721 -234.154231721 Force two-norm initial, final = 0.291362 0.0514909 Force max component initial, final = 0.267128 0.0300286 Final line search alpha, max atom move = 2.54071e-06 7.62939e-08 Iterations, force evaluations = 17 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031133 | 0.031133 | 0.031133 | 0.0 | 70.87 Neigh | 0.0082195 | 0.0082195 | 0.0082195 | 0.0 | 18.71 Comm | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 3.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.10 Other | | 0.003024 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 47502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47502 -234.17753 -234.17753 -36.282806 32.607985 -26.087124 -115.36928 -234.17753 0 47532 -234.17939 -234.17939 20.973969 21.791314 28.669726 12.460868 -234.17939 0 Loop time of 0.058362 on 1 procs for 30 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.177534512 -234.179386086 -234.179386086 Force two-norm initial, final = 0.277394 0.0862277 Force max component initial, final = 0.253528 0.0629972 Final line search alpha, max atom move = 9.10821e-07 5.73792e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036978 | 0.036978 | 0.036978 | 0.0 | 63.36 Neigh | 0.015374 | 0.015374 | 0.015374 | 0.0 | 26.34 Comm | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.07 Other | | 0.0037 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47532 -234.20443 -234.20443 -21.800892 54.426903 -9.5381387 -110.29144 -234.20443 0 47600 -234.20631 -234.20631 -0.92413376 -1.0702446 8.3810503 -10.083207 -234.20631 0 47602 -234.20631 -234.20631 4.1954297 2.7073636 3.2265599 6.6523656 -234.20631 0 Loop time of 0.12139 on 1 procs for 70 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.204433089 -234.206311258 -234.206311258 Force two-norm initial, final = 0.279527 0.0227998 Force max component initial, final = 0.242327 0.0146191 Final line search alpha, max atom move = 1.9184e-05 2.80454e-07 Iterations, force evaluations = 70 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076593 | 0.076593 | 0.076593 | 0.0 | 63.10 Neigh | 0.032354 | 0.032354 | 0.032354 | 0.0 | 26.65 Comm | 0.0045588 | 0.0045588 | 0.0045588 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.08 Other | | 0.007766 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 47602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47602 -234.23011 -234.23011 -29.282599 44.594499 -34.962772 -97.479523 -234.23011 0 47623 -234.23063 -234.23063 -1.9302619 -7.3839652 2.2535728 -0.66039329 -234.23063 0 Loop time of 0.0413249 on 1 procs for 21 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.230106276 -234.23062686 -234.23062686 Force two-norm initial, final = 0.252353 0.0211253 Force max component initial, final = 0.214155 0.016216 Final line search alpha, max atom move = 1.8429e-05 2.98845e-07 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02987 | 0.02987 | 0.02987 | 0.0 | 72.28 Neigh | 0.0072608 | 0.0072608 | 0.0072608 | 0.0 | 17.57 Comm | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002776 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 47623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47623 -234.24834 -234.24834 -21.235202 35.787121 -30.668674 -68.824053 -234.24834 0 47627 -234.24836 -234.24836 5.9804383 -8.3604986 6.3035698 19.998244 -234.24836 0 Loop time of 0.0258131 on 1 procs for 4 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248336079 -234.248361142 -234.248361142 Force two-norm initial, final = 0.187466 0.0631968 Force max component initial, final = 0.151189 0.0439385 Final line search alpha, max atom move = 1.56629e-06 6.88203e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019207 | 0.019207 | 0.019207 | 0.0 | 74.41 Neigh | 0.0039272 | 0.0039272 | 0.0039272 | 0.0 | 15.21 Comm | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.001895 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47627 -234.25665 -234.25665 5.3237632 32.224421 -16.964194 0.71106235 -234.25665 0 47628 -234.25665 -234.25665 5.3237632 32.224421 -16.964194 0.71106235 -234.25665 0 Loop time of 0.0139918 on 1 procs for 1 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256650116 -234.256650116 -234.256650116 Force two-norm initial, final = 0.0925343 0.0925343 Force max component initial, final = 0.0707847 0.0707847 Final line search alpha, max atom move = 1.07783e-06 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012514 | 0.012514 | 0.012514 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.12 Other | | 0.001102 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 47628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47628 -234.25374 -234.25374 26.156088 69.834054 -28.399255 37.033464 -234.25374 0 47629 -234.25374 -234.25374 26.156088 69.834054 -28.399255 37.033464 -234.25374 0 Loop time of 0.0173728 on 1 procs for 1 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253736685 -234.253736685 -234.253736685 Force two-norm initial, final = 0.186358 0.186358 Force max component initial, final = 0.153399 0.153399 Final line search alpha, max atom move = 2.48679e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015343 | 0.015343 | 0.015343 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001514 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 47629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47629 -234.23877 -234.23877 67.967845 101.54509 -28.350007 130.70845 -234.23877 0 47650 -234.23898 -234.23898 -0.2778296 -1.1784677 -2.7825995 3.1275783 -234.23898 0 Loop time of 0.0404351 on 1 procs for 21 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238766498 -234.238983624 -234.238983624 Force two-norm initial, final = 0.369973 0.0128877 Force max component initial, final = 0.287116 0.00686954 Final line search alpha, max atom move = 6.10352e-05 4.19283e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028493 | 0.028493 | 0.028493 | 0.0 | 70.47 Neigh | 0.0075612 | 0.0075612 | 0.0075612 | 0.0 | 18.70 Comm | 0.0014906 | 0.0014906 | 0.0014906 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.002861 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 47650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47650 -234.21266 -234.21266 57.921979 18.805103 6.184878 148.77596 -234.21266 0 47665 -234.21384 -234.21384 34.534491 47.996032 23.857675 31.749766 -234.21384 0 Loop time of 0.0398769 on 1 procs for 15 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212659121 -234.213843894 -234.213843894 Force two-norm initial, final = 0.34004 0.137644 Force max component initial, final = 0.326856 0.105473 Final line search alpha, max atom move = 3.61677e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027051 | 0.027051 | 0.027051 | 0.0 | 67.84 Neigh | 0.0085022 | 0.0085022 | 0.0085022 | 0.0 | 21.32 Comm | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.002843 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 47665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47665 -234.1791 -234.1791 100.59761 50.761652 37.554734 213.47645 -234.1791 0 47684 -234.18101 -234.18101 0.92222309 12.606821 -19.197148 9.3569965 -234.18101 0 Loop time of 0.0423911 on 1 procs for 19 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.179101912 -234.181011203 -234.181011203 Force two-norm initial, final = 0.498665 0.0585329 Force max component initial, final = 0.469034 0.0421883 Final line search alpha, max atom move = 3.61683e-06 1.52588e-07 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028363 | 0.028363 | 0.028363 | 0.0 | 66.91 Neigh | 0.0096719 | 0.0096719 | 0.0096719 | 0.0 | 22.82 Comm | 0.001538 | 0.001538 | 0.001538 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.002775 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 22 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 : 47684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47684 -234.14058 -234.14058 68.393494 -3.2444046 -4.337977 212.76286 -234.14058 0 47700 -234.14313 -234.14313 14.37199 0.68320446 -33.016548 75.449313 -234.14313 0 47705 -234.14317 -234.14317 6.5674518 6.0088493 -1.4369018 15.130408 -234.14317 0 Loop time of 0.052439 on 1 procs for 21 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.140584796 -234.143168961 -234.143168961 Force two-norm initial, final = 0.480844 0.0454754 Force max component initial, final = 0.467581 0.0332426 Final line search alpha, max atom move = 3.21225e-06 1.06784e-07 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034399 | 0.034399 | 0.034399 | 0.0 | 65.60 Neigh | 0.012374 | 0.012374 | 0.012374 | 0.0 | 23.60 Comm | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 3.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.09 Other | | 0.003639 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 26 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 : 47705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47705 -234.09985 -234.09985 72.346142 -23.713155 12.898759 227.85282 -234.09985 0 47743 -234.10417 -234.10417 22.202588 19.781256 20.230812 26.595695 -234.10417 0 Loop time of 0.0586388 on 1 procs for 38 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.099846512 -234.104172514 -234.104172514 Force two-norm initial, final = 0.518471 0.0865952 Force max component initial, final = 0.500827 0.0584423 Final line search alpha, max atom move = 1.08279e-06 6.32807e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041407 | 0.041407 | 0.041407 | 0.0 | 70.61 Neigh | 0.011233 | 0.011233 | 0.011233 | 0.0 | 19.16 Comm | 0.002003 | 0.002003 | 0.002003 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.10 Other | | 0.003936 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 47743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47743 -234.06241 -234.06241 86.434247 -10.839757 34.753678 235.38882 -234.06241 0 47792 -234.06532 -234.06532 7.8854098 2.4267154 5.729662 15.499852 -234.06532 0 Loop time of 0.0869131 on 1 procs for 49 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.062407391 -234.065318926 -234.065318926 Force two-norm initial, final = 0.533313 0.0441599 Force max component initial, final = 0.517473 0.0340677 Final line search alpha, max atom move = 5.58312e-06 1.90204e-07 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05623 | 0.05623 | 0.05623 | 0.0 | 64.70 Neigh | 0.021397 | 0.021397 | 0.021397 | 0.0 | 24.62 Comm | 0.0032258 | 0.0032258 | 0.0032258 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.08 Other | | 0.005988 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 48 Dangerous builds = 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 : 47792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47792 -234.07905 -234.07905 -21.838723 -12.16041 20.686008 -74.041766 -234.07905 0 47800 -234.07944 -234.07944 5.8667075 -27.355705 24.612186 20.343642 -234.07944 0 47817 -234.07955 -234.07955 1.8301001 -3.4011928 0.60338547 8.2881075 -234.07955 0 Loop time of 0.042424 on 1 procs for 25 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.079048673 -234.079554446 -234.079554446 Force two-norm initial, final = 0.180006 0.0226801 Force max component initial, final = 0.162809 0.0182265 Final line search alpha, max atom move = 1.4796e-05 2.69679e-07 Iterations, force evaluations = 25 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028983 | 0.028983 | 0.028983 | 0.0 | 68.32 Neigh | 0.0092089 | 0.0092089 | 0.0092089 | 0.0 | 21.71 Comm | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.002661 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 47817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47817 -234.04186 -234.04186 64.547478 -27.24874 17.927457 202.96372 -234.04186 0 47900 -234.04427 -234.04427 4.334144 -1.1889741 7.850599 6.3408071 -234.04427 0 Loop time of 0.132276 on 1 procs for 83 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.04185877 -234.044274036 -234.044274036 Force two-norm initial, final = 0.463292 0.0236427 Force max component initial, final = 0.446256 0.0172652 Final line search alpha, max atom move = 1.76758e-05 3.05176e-07 Iterations, force evaluations = 83 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084948 | 0.084948 | 0.084948 | 0.0 | 64.22 Neigh | 0.033158 | 0.033158 | 0.033158 | 0.0 | 25.07 Comm | 0.0050995 | 0.0050995 | 0.0050995 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.09 Other | | 0.008952 | | | 6.77 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: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 47900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47900 -234.01251 -234.01251 64.483102 -17.488945 26.756682 184.18157 -234.01251 0 47933 -234.01393 -234.01393 6.3052661 -6.5789382 20.159333 5.3354034 -234.01393 0 Loop time of 0.058254 on 1 procs for 33 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.012507839 -234.013927289 -234.013927289 Force two-norm initial, final = 0.419484 0.049472 Force max component initial, final = 0.405041 0.0443447 Final line search alpha, max atom move = 3.44095e-06 1.52588e-07 Iterations, force evaluations = 33 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039131 | 0.039131 | 0.039131 | 0.0 | 67.17 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 22.41 Comm | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003938 | | | 6.76 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: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47933 -233.98869 -233.98869 56.797966 -23.37439 38.989606 154.77868 -233.98869 0 47960 -233.9898 -233.9898 3.48566 0.90153475 2.5558993 6.9995459 -233.9898 0 Loop time of 0.0510139 on 1 procs for 27 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.988686975 -233.98979541 -233.98979541 Force two-norm initial, final = 0.362259 0.0258066 Force max component initial, final = 0.340444 0.0153941 Final line search alpha, max atom move = 1.20026e-05 1.84769e-07 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036533 | 0.036533 | 0.036533 | 0.0 | 71.61 Neigh | 0.0088589 | 0.0088589 | 0.0088589 | 0.0 | 17.37 Comm | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003767 | | | 7.39 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 47960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47960 -233.97118 -233.97118 39.107842 -20.137687 19.145534 118.31568 -233.97118 0 48000 -233.97216 -233.97216 -66.724398 -106.54227 -63.236804 -30.39412 -233.97216 0 48015 -233.97264 -233.97264 3.6583377 3.4281338 3.340823 4.2060563 -233.97264 0 Loop time of 0.0874929 on 1 procs for 55 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 = -233.971175317 -233.972635303 -233.972635303 Force two-norm initial, final = 0.271285 0.0161747 Force max component initial, final = 0.260287 0.00925218 Final line search alpha, max atom move = 3.66527e-05 3.39117e-07 Iterations, force evaluations = 55 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058477 | 0.058477 | 0.058477 | 0.0 | 66.84 Neigh | 0.019615 | 0.019615 | 0.019615 | 0.0 | 22.42 Comm | 0.0031681 | 0.0031681 | 0.0031681 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.09 Other | | 0.006138 | | | 7.02 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 48 Dangerous builds = 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 : 48015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48015 -233.96024 -233.96024 24.15445 -19.091787 16.018625 75.536513 -233.96024 0 48025 -233.96041 -233.96041 -8.3048696 -4.691538 -10.012136 -10.210935 -233.96041 0 Loop time of 0.030046 on 1 procs for 10 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.960236999 -233.960406433 -233.960406433 Force two-norm initial, final = 0.177948 0.0355836 Force max component initial, final = 0.166197 0.0224646 Final line search alpha, max atom move = 7.62512e-06 1.71295e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021817 | 0.021817 | 0.021817 | 0.0 | 72.61 Neigh | 0.0049598 | 0.0049598 | 0.0049598 | 0.0 | 16.51 Comm | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002258 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 10 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 : 48025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48025 -233.95333 -233.95333 1.5604028 -21.839694 -2.402709 28.923612 -233.95333 0 48026 -233.95333 -233.95333 1.5604028 -21.839694 -2.402709 28.923612 -233.95333 0 Loop time of 0.0155139 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.953328166 -233.953328166 -233.953328166 Force two-norm initial, final = 0.0819019 0.0819019 Force max component initial, final = 0.0636443 0.0636443 Final line search alpha, max atom move = 1.19875e-06 7.62939e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013235 | 0.013235 | 0.013235 | 0.0 | 85.31 Neigh | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 4.33 Comm | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001183 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 48026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48026 -233.95139 -233.95139 4.9545045 -26.501318 -0.27003238 41.634864 -233.95139 0 48030 -233.9514 -233.9514 4.758174 3.6739351 -8.2060287 18.806616 -233.9514 0 Loop time of 0.0200639 on 1 procs for 4 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.951390646 -233.951400136 -233.951400136 Force two-norm initial, final = 0.110759 0.0504926 Force max component initial, final = 0.0916146 0.0413797 Final line search alpha, max atom move = 2.64045e-06 1.09261e-07 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016649 | 0.016649 | 0.016649 | 0.0 | 82.98 Neigh | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 6.58 Comm | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.13 Other | | 0.001513 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48030 -233.95463 -233.95463 3.1961885 14.176992 -11.644407 7.0559809 -233.95463 0 48031 -233.95463 -233.95463 3.1961885 14.176992 -11.644407 7.0559809 -233.95463 0 Loop time of 0.0185699 on 1 procs for 1 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.954630419 -233.954630419 -233.954630419 Force two-norm initial, final = 0.046482 0.046482 Force max component initial, final = 0.0311955 0.0311955 Final line search alpha, max atom move = 4.89134e-06 1.52588e-07 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016349 | 0.016349 | 0.016349 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001712 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 48031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48031 -233.96291 -233.96291 -5.5628001 36.024683 -20.56929 -32.143793 -233.96291 0 48034 -233.96293 -233.96293 -3.232211 -2.6817643 -7.7758239 0.7609553 -233.96293 0 Loop time of 0.020303 on 1 procs for 3 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 = -233.962911524 -233.962925702 -233.962925702 Force two-norm initial, final = 0.116409 0.0232224 Force max component initial, final = 0.0792699 0.0171112 Final line search alpha, max atom move = 1.94137e-05 3.32191e-07 Iterations, force evaluations = 3 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016921 | 0.016921 | 0.016921 | 0.0 | 83.34 Neigh | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 5.15 Comm | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.001744 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 48034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48034 -233.97605 -233.97605 -22.70042 23.024523 -21.654721 -69.471063 -233.97605 0 48053 -233.97633 -233.97633 3.4405325 3.0730545 0.89014411 6.358399 -233.97633 0 Loop time of 0.0379469 on 1 procs for 19 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.976047739 -233.976326665 -233.976326665 Force two-norm initial, final = 0.172688 0.01891 Force max component initial, final = 0.152865 0.0139921 Final line search alpha, max atom move = 2.18105e-05 3.05176e-07 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027445 | 0.027445 | 0.027445 | 0.0 | 72.32 Neigh | 0.0064631 | 0.0064631 | 0.0064631 | 0.0 | 17.03 Comm | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002749 | | | 7.24 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 48053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48053 -233.99452 -233.99452 -30.531581 25.338351 -16.904249 -100.02884 -233.99452 0 48080 -233.99503 -233.99503 3.2998893 6.5437618 4.4164973 -1.0605912 -233.99503 0 Loop time of 0.0441849 on 1 procs for 27 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.994519595 -233.995034745 -233.995034745 Force two-norm initial, final = 0.235691 0.0227851 Force max component initial, final = 0.220087 0.0143943 Final line search alpha, max atom move = 1.78724e-05 2.57261e-07 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031202 | 0.031202 | 0.031202 | 0.0 | 70.62 Neigh | 0.0084751 | 0.0084751 | 0.0084751 | 0.0 | 19.18 Comm | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.002912 | | | 6.59 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 23 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 : 48080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48080 -234.01865 -234.01865 -45.576617 22.343603 -15.548151 -143.5253 -234.01865 0 48091 -234.0193 -234.0193 13.579572 7.5901942 11.329698 21.818823 -234.0193 0 Loop time of 0.0329239 on 1 procs for 11 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.018649788 -234.019301237 -234.019301237 Force two-norm initial, final = 0.326401 0.0612709 Force max component initial, final = 0.31575 0.0480102 Final line search alpha, max atom move = 2.1954e-06 1.05402e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022881 | 0.022881 | 0.022881 | 0.0 | 69.50 Neigh | 0.0065594 | 0.0065594 | 0.0065594 | 0.0 | 19.92 Comm | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002318 | | | 7.04 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48091 -234.04745 -234.04745 -44.728957 19.584443 -8.7195424 -145.05177 -234.04745 0 48100 -234.04896 -234.04896 -70.653256 -29.917097 -90.460778 -91.581893 -234.04896 0 48119 -234.04992 -234.04992 23.766838 33.885409 13.120526 24.294578 -234.04992 0 Loop time of 0.0527751 on 1 procs for 28 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 = -234.0474451 -234.049916309 -234.049916309 Force two-norm initial, final = 0.334472 0.0977425 Force max component initial, final = 0.319054 0.0745121 Final line search alpha, max atom move = 9.1088e-07 6.78716e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034055 | 0.034055 | 0.034055 | 0.0 | 64.53 Neigh | 0.013337 | 0.013337 | 0.013337 | 0.0 | 25.27 Comm | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 3.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003401 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 48119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48119 -234.08305 -234.08305 -37.988858 51.227015 -5.0333994 -160.16019 -234.08305 0 48168 -234.08546 -234.08546 -5.5931429 -7.7012553 -13.935885 4.8577115 -234.08546 0 Loop time of 0.0737879 on 1 procs for 49 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.083053038 -234.085455898 -234.085455898 Force two-norm initial, final = 0.381165 0.0379303 Force max component initial, final = 0.352205 0.0306411 Final line search alpha, max atom move = 6.11701e-06 1.87432e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053033 | 0.053033 | 0.053033 | 0.0 | 71.87 Neigh | 0.012918 | 0.012918 | 0.012918 | 0.0 | 17.51 Comm | 0.0024955 | 0.0024955 | 0.0024955 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.08 Other | | 0.00528 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 30 Dangerous builds = 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 : 48168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48168 -234.12128 -234.12128 -66.312719 16.674242 -29.996734 -185.61567 -234.12128 0 48200 -234.12316 -234.12316 7.4165708 2.2979847 2.9895431 16.962184 -234.12316 0 48239 -234.12362 -234.12362 8.2876075 17.089505 3.7581359 4.0151822 -234.12362 0 Loop time of 0.108611 on 1 procs for 71 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.121280175 -234.123621801 -234.123621801 Force two-norm initial, final = 0.424509 0.0403628 Force max component initial, final = 0.408124 0.0375605 Final line search alpha, max atom move = 6.37345e-06 2.3939e-07 Iterations, force evaluations = 71 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073416 | 0.073416 | 0.073416 | 0.0 | 67.60 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 21.61 Comm | 0.0043368 | 0.0043368 | 0.0043368 | 0.0 | 3.99 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.09 Other | | 0.007268 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 48239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48239 -234.1592 -234.1592 -51.975096 39.882553 -11.127668 -184.68017 -234.1592 0 48254 -234.16067 -234.16067 24.280028 35.991836 12.976074 23.872174 -234.16067 0 Loop time of 0.037164 on 1 procs for 15 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.159195714 -234.160667388 -234.160667388 Force two-norm initial, final = 0.425753 0.102679 Force max component initial, final = 0.405977 0.0790857 Final line search alpha, max atom move = 7.44895e-07 5.89106e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026299 | 0.026299 | 0.026299 | 0.0 | 70.77 Neigh | 0.0069659 | 0.0069659 | 0.0069659 | 0.0 | 18.74 Comm | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.00263 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 48254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48254 -234.1922 -234.1922 -35.78513 45.690192 -1.4384955 -151.60709 -234.1922 0 48280 -234.19484 -234.19484 4.6986919 10.475797 1.8888789 1.7313991 -234.19484 0 Loop time of 0.0521801 on 1 procs for 26 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.192197279 -234.194839701 -234.194839701 Force two-norm initial, final = 0.360348 0.034001 Force max component initial, final = 0.333204 0.0230148 Final line search alpha, max atom move = 6.55967e-06 1.50969e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035809 | 0.035809 | 0.035809 | 0.0 | 68.63 Neigh | 0.010749 | 0.010749 | 0.010749 | 0.0 | 20.60 Comm | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.10 Other | | 0.003721 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 48280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48280 -234.22084 -234.22084 -54.33265 3.427567 -11.195193 -155.23032 -234.22084 0 48300 -234.22269 -234.22269 -36.160978 3.1398152 -81.053409 -30.569341 -234.22269 0 48315 -234.22328 -234.22328 -6.6821116 -3.8342317 -7.8487567 -8.3633464 -234.22328 0 Loop time of 0.0603249 on 1 procs for 35 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.220843175 -234.223281762 -234.223281762 Force two-norm initial, final = 0.354396 0.0383335 Force max component initial, final = 0.341121 0.0183825 Final line search alpha, max atom move = 7.79333e-06 1.43261e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038867 | 0.038867 | 0.038867 | 0.0 | 64.43 Neigh | 0.015409 | 0.015409 | 0.015409 | 0.0 | 25.54 Comm | 0.0022445 | 0.0022445 | 0.0022445 | 0.0 | 3.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.003731 | | | 6.19 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 37 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 : 48315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48315 -234.24218 -234.24218 -59.398216 -25.233728 -16.473338 -136.48758 -234.24218 0 48326 -234.24274 -234.24274 10.290064 4.3442129 8.5913398 17.934639 -234.24274 0 Loop time of 0.035552 on 1 procs for 11 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.242176932 -234.242741738 -234.242741738 Force two-norm initial, final = 0.31252 0.0516151 Force max component initial, final = 0.299888 0.0394123 Final line search alpha, max atom move = 3.87158e-06 1.52588e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025744 | 0.025744 | 0.025744 | 0.0 | 72.41 Neigh | 0.0057554 | 0.0057554 | 0.0057554 | 0.0 | 16.19 Comm | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002838 | | | 7.98 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 48326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48326 -234.25084 -234.25084 -26.034205 -25.938165 8.7439327 -60.908384 -234.25084 0 48351 -234.25226 -234.25226 21.576767 21.220109 18.570214 24.939977 -234.25226 0 Loop time of 0.046083 on 1 procs for 25 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250842643 -234.252260653 -234.252260653 Force two-norm initial, final = 0.156023 0.0942883 Force max component initial, final = 0.133804 0.0547903 Final line search alpha, max atom move = 7.76139e-07 4.25249e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032028 | 0.032028 | 0.032028 | 0.0 | 69.50 Neigh | 0.0093095 | 0.0093095 | 0.0093095 | 0.0 | 20.20 Comm | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.00312 | | | 6.77 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 24 Dangerous builds = 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 : 48351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48351 -234.2493 -234.2493 4.9850295 -15.976865 30.856016 0.075937405 -234.2493 0 48377 -234.2502 -234.2502 8.1303892 21.133231 -1.247614 4.5055504 -234.2502 0 Loop time of 0.0489788 on 1 procs for 26 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249300722 -234.250196848 -234.250196848 Force two-norm initial, final = 0.0859839 0.0499363 Force max component initial, final = 0.0677754 0.0464266 Final line search alpha, max atom move = 3.28665e-06 1.52588e-07 Iterations, force evaluations = 26 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036559 | 0.036559 | 0.036559 | 0.0 | 74.64 Neigh | 0.0071805 | 0.0071805 | 0.0071805 | 0.0 | 14.66 Comm | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.10 Other | | 0.003604 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 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 : 48377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48377 -234.23584 -234.23584 13.219182 -19.698056 21.657155 37.698448 -234.23584 0 48389 -234.23596 -234.23596 8.0154749 7.4981574 9.7228024 6.8254649 -234.23596 0 Loop time of 0.0393159 on 1 procs for 12 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23584385 -234.2359611 -234.2359611 Force two-norm initial, final = 0.107173 0.0348125 Force max component initial, final = 0.0828045 0.0213552 Final line search alpha, max atom move = 5.11266e-06 1.09182e-07 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028955 | 0.028955 | 0.028955 | 0.0 | 73.65 Neigh | 0.0058968 | 0.0058968 | 0.0058968 | 0.0 | 15.00 Comm | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.003137 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 48389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48389 -234.21248 -234.21248 31.373034 -37.314658 41.01136 90.422401 -234.21248 0 48398 -234.21281 -234.21281 31.115573 46.740169 21.14424 25.462308 -234.21281 0 Loop time of 0.0267029 on 1 procs for 9 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212478211 -234.212813494 -234.212813494 Force two-norm initial, final = 0.23638 0.127008 Force max component initial, final = 0.198616 0.102702 Final line search alpha, max atom move = 6.37451e-07 6.54677e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021117 | 0.021117 | 0.021117 | 0.0 | 79.08 Neigh | 0.0026751 | 0.0026751 | 0.0026751 | 0.0 | 10.02 Comm | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002094 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48398 -234.18349 -234.18349 68.910042 1.4458298 57.317705 147.96659 -234.18349 0 48400 -234.18354 -234.18354 -11.756376 -10.848082 -3.7458351 -20.675212 -234.18354 0 48438 -234.18466 -234.18466 11.699099 21.878569 2.3251425 10.893585 -234.18466 0 Loop time of 0.0724061 on 1 procs for 40 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.183486445 -234.184663158 -234.184663158 Force two-norm initial, final = 0.353949 0.0556458 Force max component initial, final = 0.325017 0.0480764 Final line search alpha, max atom move = 2.48195e-06 1.19323e-07 Iterations, force evaluations = 40 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048052 | 0.048052 | 0.048052 | 0.0 | 66.36 Neigh | 0.016967 | 0.016967 | 0.016967 | 0.0 | 23.43 Comm | 0.0026693 | 0.0026693 | 0.0026693 | 0.0 | 3.69 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.00464 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48438 -234.15382 -234.15382 60.332449 -15.906503 39.570184 157.33367 -234.15382 0 48461 -234.15491 -234.15491 3.978702 3.587135 7.1478711 1.2010997 -234.15491 0 Loop time of 0.0442431 on 1 procs for 23 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.153823587 -234.154909206 -234.154909206 Force two-norm initial, final = 0.367266 0.021065 Force max component initial, final = 0.345646 0.0157056 Final line search alpha, max atom move = 1.88473e-05 2.96008e-07 Iterations, force evaluations = 23 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030726 | 0.030726 | 0.030726 | 0.0 | 69.45 Neigh | 0.0088699 | 0.0088699 | 0.0088699 | 0.0 | 20.05 Comm | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003054 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 48461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48461 -234.12613 -234.12613 58.989189 -23.488005 42.744109 157.71146 -234.12613 0 48500 -234.12768 -234.12768 7.6124567 17.522835 5.0349921 0.27954337 -234.12768 0 48509 -234.1277 -234.1277 4.2031159 3.4585528 2.7927472 6.3580475 -234.1277 0 Loop time of 0.099478 on 1 procs for 48 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.126127043 -234.127695233 -234.127695233 Force two-norm initial, final = 0.371064 0.0208311 Force max component initial, final = 0.346531 0.013968 Final line search alpha, max atom move = 1.52588e-05 2.13135e-07 Iterations, force evaluations = 48 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063192 | 0.063192 | 0.063192 | 0.0 | 63.52 Neigh | 0.025273 | 0.025273 | 0.025273 | 0.0 | 25.41 Comm | 0.0037172 | 0.0037172 | 0.0037172 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.08 Other | | 0.007198 | | | 7.24 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 48509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48509 -234.10431 -234.10431 58.042786 -14.495337 33.326602 155.29709 -234.10431 0 48536 -234.10539 -234.10539 10.967261 11.392498 11.48889 10.020396 -234.10539 0 Loop time of 0.05351 on 1 procs for 27 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.104311386 -234.105389071 -234.105389071 Force two-norm initial, final = 0.35673 0.0457487 Force max component initial, final = 0.341285 0.0252527 Final line search alpha, max atom move = 3.69282e-06 9.32539e-08 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034573 | 0.034573 | 0.034573 | 0.0 | 64.61 Neigh | 0.013238 | 0.013238 | 0.013238 | 0.0 | 24.74 Comm | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003585 | | | 6.70 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 32 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 : 48536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48536 -234.08839 -234.08839 58.127809 -0.93746897 35.558243 139.76265 -234.08839 0 48597 -234.0895 -234.0895 5.3671374 0.38690242 2.8900033 12.824506 -234.0895 0 Loop time of 0.0937488 on 1 procs for 61 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.08839098 -234.089503652 -234.089503652 Force two-norm initial, final = 0.321324 0.0298566 Force max component initial, final = 0.307194 0.0281851 Final line search alpha, max atom move = 1.27121e-05 3.58291e-07 Iterations, force evaluations = 61 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059616 | 0.059616 | 0.059616 | 0.0 | 63.59 Neigh | 0.024523 | 0.024523 | 0.024523 | 0.0 | 26.16 Comm | 0.0035141 | 0.0035141 | 0.0035141 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.006023 | | | 6.42 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 58 Dangerous builds = 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 : 48597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48597 -234.07879 -234.07879 42.584883 -7.1747711 20.116333 114.81309 -234.07879 0 48600 -234.07882 -234.07882 13.016502 13.285988 15.359493 10.404026 -234.07882 0 48626 -234.07933 -234.07933 11.494884 16.712303 6.1738773 11.598472 -234.07933 0 Loop time of 0.0502732 on 1 procs for 29 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.078786107 -234.079329401 -234.079329401 Force two-norm initial, final = 0.260478 0.0485057 Force max component initial, final = 0.252396 0.0367474 Final line search alpha, max atom move = 4.15234e-06 1.52588e-07 Iterations, force evaluations = 29 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03484 | 0.03484 | 0.03484 | 0.0 | 69.30 Neigh | 0.010153 | 0.010153 | 0.010153 | 0.0 | 20.20 Comm | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 3.50 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.10 Other | | 0.003456 | | | 6.88 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: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 48626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48626 -234.07364 -234.07364 37.73689 13.398861 17.127207 82.684603 -234.07364 0 48641 -234.07396 -234.07396 -6.7541991 -2.4804933 -4.5874705 -13.194633 -234.07396 0 Loop time of 0.0357771 on 1 procs for 15 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 = -234.073642192 -234.073957756 -234.073957756 Force two-norm initial, final = 0.191958 0.0333953 Force max component initial, final = 0.181784 0.0290068 Final line search alpha, max atom move = 1.08901e-05 3.15888e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024899 | 0.024899 | 0.024899 | 0.0 | 69.60 Neigh | 0.0070901 | 0.0070901 | 0.0070901 | 0.0 | 19.82 Comm | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.002485 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48641 -234.07196 -234.07196 7.9372874 -2.5406057 0.76853587 25.583932 -234.07196 0 48645 -234.07197 -234.07197 3.4010758 4.3016609 4.3810969 1.5204695 -234.07197 0 Loop time of 0.0243108 on 1 procs for 4 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.071963914 -234.071966247 -234.071966247 Force two-norm initial, final = 0.0606019 0.0256422 Force max component initial, final = 0.0562536 0.00963341 Final line search alpha, max atom move = 1.52588e-05 1.46994e-07 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018715 | 0.018715 | 0.018715 | 0.0 | 76.98 Neigh | 0.0029521 | 0.0029521 | 0.0029521 | 0.0 | 12.14 Comm | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.00187 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 6 Dangerous builds = 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 : 48645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48645 -234.07264 -234.07264 7.3344681 7.4311726 4.7905244 9.7817072 -234.07264 0 48646 -234.07264 -234.07264 7.3344681 7.4311726 4.7905244 9.7817072 -234.07264 0 Loop time of 0.0180151 on 1 procs for 1 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.072636889 -234.072636889 -234.072636889 Force two-norm initial, final = 0.0364915 0.0364915 Force max component initial, final = 0.0215081 0.0215081 Final line search alpha, max atom move = 7.09443e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014917 | 0.014917 | 0.014917 | 0.0 | 82.80 Neigh | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 5.26 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001599 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 48646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48646 -234.07602 -234.07602 0.26820619 13.565165 0.23174343 -12.99229 -234.07602 0 48673 -234.07638 -234.07638 2.3603769 2.8562806 1.1545728 3.0702773 -234.07638 0 Loop time of 0.0502431 on 1 procs for 27 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.076017314 -234.076381699 -234.076381699 Force two-norm initial, final = 0.0436527 0.0125311 Force max component initial, final = 0.0298272 0.00675137 Final line search alpha, max atom move = 6.10352e-05 4.12071e-07 Iterations, force evaluations = 27 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034436 | 0.034436 | 0.034436 | 0.0 | 68.54 Neigh | 0.010426 | 0.010426 | 0.010426 | 0.0 | 20.75 Comm | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.10 Other | | 0.003593 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 48673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48673 -234.08302 -234.08302 -14.942656 13.216118 -8.3384525 -49.705634 -234.08302 0 48687 -234.08315 -234.08315 1.2284253 -4.3598953 -5.1257931 13.170964 -234.08315 0 Loop time of 0.031019 on 1 procs for 14 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.083021642 -234.08314804 -234.08314804 Force two-norm initial, final = 0.117508 0.0338551 Force max component initial, final = 0.109293 0.0289635 Final line search alpha, max atom move = 7.25651e-06 2.10174e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022795 | 0.022795 | 0.022795 | 0.0 | 73.49 Neigh | 0.0049303 | 0.0049303 | 0.0049303 | 0.0 | 15.89 Comm | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002231 | | | 7.19 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 48687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48687 -234.09419 -234.09419 -26.958637 8.9815734 -20.322889 -69.534594 -234.09419 0 48700 -234.09455 -234.09455 5.0757385 9.2391769 -8.405844 14.393883 -234.09455 0 48701 -234.09455 -234.09455 5.0757385 9.2391769 -8.405844 14.393883 -234.09455 0 Loop time of 0.0388572 on 1 procs for 14 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.094186562 -234.094548697 -234.094548697 Force two-norm initial, final = 0.166031 0.0447283 Force max component initial, final = 0.152886 0.0316504 Final line search alpha, max atom move = 4.82104e-06 1.52588e-07 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028002 | 0.028002 | 0.028002 | 0.0 | 72.06 Neigh | 0.0064185 | 0.0064185 | 0.0064185 | 0.0 | 16.52 Comm | 0.001353 | 0.001353 | 0.001353 | 0.0 | 3.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.003032 | | | 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 48701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48701 -234.1107 -234.1107 -33.540307 24.32079 -29.79388 -95.147831 -234.1107 0 48718 -234.11145 -234.11145 6.6761927 -2.3612329 12.735488 9.6543233 -234.11145 0 Loop time of 0.0381951 on 1 procs for 17 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.110701653 -234.111446413 -234.111446413 Force two-norm initial, final = 0.232438 0.0461271 Force max component initial, final = 0.20918 0.0279971 Final line search alpha, max atom move = 5.45014e-06 1.52588e-07 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02713 | 0.02713 | 0.02713 | 0.0 | 71.03 Neigh | 0.0069022 | 0.0069022 | 0.0069022 | 0.0 | 18.07 Comm | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002806 | | | 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 48718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48718 -234.13322 -234.13322 -40.454798 15.116652 -14.836989 -121.64406 -234.13322 0 48730 -234.13385 -234.13385 9.7699474 -3.8460277 10.644975 22.510895 -234.13385 0 Loop time of 0.0293751 on 1 procs for 12 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.133220362 -234.133846098 -234.133846098 Force two-norm initial, final = 0.275683 0.0607722 Force max component initial, final = 0.267394 0.0494921 Final line search alpha, max atom move = 3.08308e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020201 | 0.020201 | 0.020201 | 0.0 | 68.77 Neigh | 0.0062609 | 0.0062609 | 0.0062609 | 0.0 | 21.31 Comm | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001872 | | | 6.37 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: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 48730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48730 -234.15919 -234.15919 -39.365374 17.891851 -20.547818 -115.44016 -234.15919 0 48770 -234.16125 -234.16125 -0.12039099 6.7642241 -7.9007055 0.77530838 -234.16125 0 Loop time of 0.0751429 on 1 procs for 40 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.159186039 -234.161249441 -234.161249441 Force two-norm initial, final = 0.270253 0.0271533 Force max component initial, final = 0.25372 0.0173617 Final line search alpha, max atom move = 8.78875e-06 1.52588e-07 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049606 | 0.049606 | 0.049606 | 0.0 | 66.02 Neigh | 0.017628 | 0.017628 | 0.017628 | 0.0 | 23.46 Comm | 0.0027125 | 0.0027125 | 0.0027125 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.005138 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 48770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48770 -234.18881 -234.18881 -45.70787 37.836868 -41.181845 -133.77863 -234.18881 0 48800 -234.19 -234.19 -58.031916 -24.657561 -100.44198 -48.996205 -234.19 0 48828 -234.19019 -234.19019 14.74056 7.5895242 18.901546 17.730611 -234.19019 0 Loop time of 0.127285 on 1 procs for 58 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 = -234.188808537 -234.190185697 -234.190185697 Force two-norm initial, final = 0.326582 0.0604508 Force max component initial, final = 0.293984 0.0415348 Final line search alpha, max atom move = 0.0300953 0.00125 Iterations, force evaluations = 58 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079009 | 0.079009 | 0.079009 | 0.0 | 62.07 Neigh | 0.03413 | 0.03413 | 0.03413 | 0.0 | 26.81 Comm | 0.0050154 | 0.0050154 | 0.0050154 | 0.0 | 3.94 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.09 Other | | 0.009 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 48828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48828 -234.21633 -234.21633 -22.663986 44.672255 -13.416151 -99.248063 -234.21633 0 48839 -234.21702 -234.21702 17.999436 15.44319 18.191661 20.363458 -234.21702 0 Loop time of 0.030833 on 1 procs for 11 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.216325901 -234.21702468 -234.21702468 Force two-norm initial, final = 0.248749 0.0723216 Force max component initial, final = 0.218064 0.0447497 Final line search alpha, max atom move = 1.59999e-06 7.15989e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022484 | 0.022484 | 0.022484 | 0.0 | 72.92 Neigh | 0.0050507 | 0.0050507 | 0.0050507 | 0.0 | 16.38 Comm | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002239 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 48839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48839 -234.23769 -234.23769 -7.4241964 51.596383 -9.4017701 -64.467202 -234.23769 0 48871 -234.23892 -234.23892 8.5398882 3.5440702 15.035282 7.0403127 -234.23892 0 Loop time of 0.069325 on 1 procs for 32 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237693922 -234.238918066 -234.238918066 Force two-norm initial, final = 0.190012 0.040184 Force max component initial, final = 0.141629 0.0330333 Final line search alpha, max atom move = 4.61921e-06 1.52588e-07 Iterations, force evaluations = 32 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048449 | 0.048449 | 0.048449 | 0.0 | 69.89 Neigh | 0.013383 | 0.013383 | 0.013383 | 0.0 | 19.30 Comm | 0.0024648 | 0.0024648 | 0.0024648 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.09 Other | | 0.004968 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 34 Dangerous builds = 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 : 48871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48871 -234.25128 -234.25128 -0.85592185 37.383811 -4.8721374 -35.079439 -234.25128 0 48875 -234.25128 -234.25128 11.280768 11.566625 14.982589 7.2930883 -234.25128 0 Loop time of 0.0200241 on 1 procs for 4 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 = -234.251275967 -234.25128347 -234.25128347 Force two-norm initial, final = 0.114974 0.0490218 Force max component initial, final = 0.0821242 0.0329146 Final line search alpha, max atom move = 3.98615e-06 1.31203e-07 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015928 | 0.015928 | 0.015928 | 0.0 | 79.54 Neigh | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 9.70 Comm | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.00153 | | | 7.64 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48875 -234.25248 -234.25248 21.771082 40.773416 5.813296 18.726533 -234.25248 0 48876 -234.25248 -234.25248 21.771082 40.773416 5.813296 18.726533 -234.25248 0 Loop time of 0.0145121 on 1 procs for 1 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252483171 -234.252483171 -234.252483171 Force two-norm initial, final = 0.100645 0.100645 Force max component initial, final = 0.089568 0.089568 Final line search alpha, max atom move = 8.518e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01289 | 0.01289 | 0.01289 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001207 | | | 8.31 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 48876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48876 -234.24167 -234.24167 52.474129 64.183215 7.2650262 85.974145 -234.24167 0 48879 -234.24167 -234.24167 23.760937 34.773652 -16.040835 52.549993 -234.24167 0 Loop time of 0.024653 on 1 procs for 3 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241668305 -234.241672499 -234.241672499 Force two-norm initial, final = 0.238877 0.147179 Force max component initial, final = 0.188862 0.115441 Final line search alpha, max atom move = 3.30446e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019456 | 0.019456 | 0.019456 | 0.0 | 78.92 Neigh | 0.002336 | 0.002336 | 0.002336 | 0.0 | 9.48 Comm | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002063 | | | 8.37 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: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 48879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48879 -234.21887 -234.21887 71.446887 47.80452 -6.2844766 172.82062 -234.21887 0 48898 -234.22051 -234.22051 5.6223296 7.753137 6.3393321 2.7745197 -234.22051 0 Loop time of 0.0397022 on 1 procs for 19 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218872634 -234.220512265 -234.220512265 Force two-norm initial, final = 0.406165 0.0265582 Force max component initial, final = 0.379664 0.0170359 Final line search alpha, max atom move = 1.60767e-05 2.73881e-07 Iterations, force evaluations = 19 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026509 | 0.026509 | 0.026509 | 0.0 | 66.77 Neigh | 0.0089715 | 0.0089715 | 0.0089715 | 0.0 | 22.60 Comm | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.002725 | | | 6.86 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 22 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 : 48898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48898 -234.18917 -234.18917 61.832428 5.4678864 20.509375 159.52002 -234.18917 0 48900 -234.18923 -234.18923 -12.538754 -7.8097945 -4.2173976 -25.58907 -234.18923 0 48914 -234.19063 -234.19063 36.405496 45.992901 17.875849 45.34774 -234.19063 0 Loop time of 0.0425661 on 1 procs for 16 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.189165171 -234.1906288 -234.1906288 Force two-norm initial, final = 0.363904 0.148127 Force max component initial, final = 0.350502 0.101088 Final line search alpha, max atom move = 5.33625e-07 5.39433e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028667 | 0.028667 | 0.028667 | 0.0 | 67.35 Neigh | 0.0092335 | 0.0092335 | 0.0092335 | 0.0 | 21.69 Comm | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 3.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.00308 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 20 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 : 48914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48914 -234.15276 -234.15276 95.684117 26.401506 33.218413 227.43243 -234.15276 0 48948 -234.15504 -234.15504 3.0425206 1.1114663 3.1646533 4.8514422 -234.15504 0 Loop time of 0.0688782 on 1 procs for 34 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.152758961 -234.155044041 -234.155044041 Force two-norm initial, final = 0.518373 0.0180197 Force max component initial, final = 0.499759 0.0106583 Final line search alpha, max atom move = 2.86327e-05 3.05176e-07 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045738 | 0.045738 | 0.045738 | 0.0 | 66.40 Neigh | 0.015651 | 0.015651 | 0.015651 | 0.0 | 22.72 Comm | 0.0025506 | 0.0025506 | 0.0025506 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.10 Other | | 0.00487 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 34 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 : 48948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48948 -234.11399 -234.11399 62.26681 -30.750501 18.104524 199.44641 -234.11399 0 49000 -234.11655 -234.11655 2.8533525 4.7855159 -2.8091645 6.583706 -234.11655 0 Loop time of 0.092464 on 1 procs for 52 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.113985214 -234.116547045 -234.116547045 Force two-norm initial, final = 0.457724 0.0207657 Force max component initial, final = 0.438366 0.0144669 Final line search alpha, max atom move = 2.10947e-05 3.05176e-07 Iterations, force evaluations = 52 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0586 | 0.0586 | 0.0586 | 0.0 | 63.38 Neigh | 0.024075 | 0.024075 | 0.024075 | 0.0 | 26.04 Comm | 0.003484 | 0.003484 | 0.003484 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.09 Other | | 0.006226 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 49000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49000 -234.07565 -234.07565 63.511317 -27.516391 12.760999 205.28934 -234.07565 0 49056 -234.07802 -234.07802 8.4787552 7.0614002 11.068064 7.3068008 -234.07802 0 Loop time of 0.0903459 on 1 procs for 56 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.075648578 -234.078016383 -234.078016383 Force two-norm initial, final = 0.467852 0.0351935 Force max component initial, final = 0.451287 0.0243363 Final line search alpha, max atom move = 6.26997e-06 1.52588e-07 Iterations, force evaluations = 56 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058274 | 0.058274 | 0.058274 | 0.0 | 64.50 Neigh | 0.022767 | 0.022767 | 0.022767 | 0.0 | 25.20 Comm | 0.0033326 | 0.0033326 | 0.0033326 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Other | | 0.005906 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 49056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49056 -234.09249 -234.09249 -25.470918 -8.1127979 23.664665 -91.964621 -234.09249 0 49075 -234.09289 -234.09289 0.54633984 -11.197131 -0.24135345 13.077504 -234.09289 0 Loop time of 0.039629 on 1 procs for 19 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.09249431 -234.092894393 -234.092894393 Force two-norm initial, final = 0.214496 0.0393695 Force max component initial, final = 0.202201 0.0287585 Final line search alpha, max atom move = 5.47261e-06 1.57384e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026268 | 0.026268 | 0.026268 | 0.0 | 66.28 Neigh | 0.0093982 | 0.0093982 | 0.0093982 | 0.0 | 23.72 Comm | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002444 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49075 -234.05638 -234.05638 60.987102 -35.425276 18.660516 199.72607 -234.05638 0 49095 -234.0578 -234.0578 2.8687338 2.0137108 3.7275217 2.8649688 -234.0578 0 Loop time of 0.0419528 on 1 procs for 20 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.056379735 -234.057796441 -234.057796441 Force two-norm initial, final = 0.457341 0.018376 Force max component initial, final = 0.439096 0.00819665 Final line search alpha, max atom move = 3.05176e-05 2.50142e-07 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028399 | 0.028399 | 0.028399 | 0.0 | 67.69 Neigh | 0.0089953 | 0.0089953 | 0.0089953 | 0.0 | 21.44 Comm | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.002998 | | | 7.15 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 49095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49095 -234.02611 -234.02611 61.979763 -15.580316 23.205254 178.31435 -234.02611 0 49100 -234.0265 -234.0265 176.04781 127.93225 49.347969 350.86322 -234.0265 0 49177 -234.02864 -234.02864 -1.0234757 -2.9796226 -7.3232572 7.2324525 -234.02864 0 Loop time of 0.122747 on 1 procs for 82 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.026105155 -234.028638071 -234.028638071 Force two-norm initial, final = 0.406552 0.0261833 Force max component initial, final = 0.392093 0.0161062 Final line search alpha, max atom move = 9.62084e-06 1.54956e-07 Iterations, force evaluations = 82 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08017 | 0.08017 | 0.08017 | 0.0 | 65.31 Neigh | 0.029855 | 0.029855 | 0.029855 | 0.0 | 24.32 Comm | 0.0045292 | 0.0045292 | 0.0045292 | 0.0 | 3.69 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.08 Other | | 0.008066 | | | 6.57 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 79 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49177 -234.00441 -234.00441 48.095468 -19.31152 11.071382 152.52654 -234.00441 0 49200 -234.00544 -234.00544 1.1134011 0.93752268 -3.6573051 6.0599856 -234.00544 0 49247 -234.006 -234.006 9.2231628 5.8197312 12.656531 9.1932263 -234.006 0 Loop time of 0.095994 on 1 procs for 70 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 = -234.00441008 -234.005995756 -234.005995756 Force two-norm initial, final = 0.345304 0.0384717 Force max component initial, final = 0.33546 0.0278419 Final line search alpha, max atom move = 5.48051e-06 1.52588e-07 Iterations, force evaluations = 70 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065815 | 0.065815 | 0.065815 | 0.0 | 68.56 Neigh | 0.020005 | 0.020005 | 0.020005 | 0.0 | 20.84 Comm | 0.0033691 | 0.0033691 | 0.0033691 | 0.0 | 3.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.14 Other | | 0.006619 | | | 6.90 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 52 Dangerous builds = 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 : 49247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49247 -233.98886 -233.98886 43.392501 -13.858179 28.27982 115.75586 -233.98886 0 49275 -233.98922 -233.98922 3.7950424 4.0768907 4.8999662 2.4082703 -233.98922 0 Loop time of 0.0409629 on 1 procs for 28 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.988856843 -233.989217077 -233.989217077 Force two-norm initial, final = 0.267245 0.0168396 Force max component initial, final = 0.254628 0.0107795 Final line search alpha, max atom move = 3.92794e-05 4.23414e-07 Iterations, force evaluations = 28 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028182 | 0.028182 | 0.028182 | 0.0 | 68.80 Neigh | 0.0085318 | 0.0085318 | 0.0085318 | 0.0 | 20.83 Comm | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.11 Other | | 0.002759 | | | 6.74 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49275 -233.97775 -233.97775 23.961931 -17.019591 16.388471 72.516914 -233.97775 0 49295 -233.97797 -233.97797 4.9648834 4.6849392 5.2895533 4.9201577 -233.97797 0 Loop time of 0.0436709 on 1 procs for 20 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.977753609 -233.977971312 -233.977971312 Force two-norm initial, final = 0.170325 0.0219203 Force max component initial, final = 0.159535 0.0116373 Final line search alpha, max atom move = 1.49975e-05 1.74531e-07 Iterations, force evaluations = 20 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030906 | 0.030906 | 0.030906 | 0.0 | 70.77 Neigh | 0.0078135 | 0.0078135 | 0.0078135 | 0.0 | 17.89 Comm | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003324 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 49295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49295 -233.97165 -233.97165 14.69285 -11.192105 12.048375 43.222282 -233.97165 0 49300 -233.97167 -233.97167 37.84137 25.150412 2.1919673 86.181732 -233.97167 0 49306 -233.97175 -233.97175 4.7876198 5.3044033 7.2754617 1.7829943 -233.97175 0 Loop time of 0.029119 on 1 procs for 11 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.971646452 -233.971753557 -233.971753557 Force two-norm initial, final = 0.104811 0.0253996 Force max component initial, final = 0.0950933 0.0160071 Final line search alpha, max atom move = 1.61347e-05 2.5827e-07 Iterations, force evaluations = 11 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020599 | 0.020599 | 0.020599 | 0.0 | 70.74 Neigh | 0.0054569 | 0.0054569 | 0.0054569 | 0.0 | 18.74 Comm | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 3.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002041 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 49306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49306 -233.97028 -233.97028 8.1475546 1.5737816 9.1077811 13.761101 -233.97028 0 49307 -233.97028 -233.97028 8.1475546 1.5737816 9.1077811 13.761101 -233.97028 0 Loop time of 0.0165339 on 1 procs for 1 steps with 116 atoms 121.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.970284197 -233.970284197 -233.970284197 Force two-norm initial, final = 0.0392098 0.0392098 Force max component initial, final = 0.030277 0.030277 Final line search alpha, max atom move = 5.03972e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013659 | 0.013659 | 0.013659 | 0.0 | 82.61 Neigh | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 5.96 Comm | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001381 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49307 -233.97348 -233.97348 7.0154178 12.522748 6.0202312 2.5032741 -233.97348 0 49308 -233.97348 -233.97348 7.0154178 12.522748 6.0202312 2.5032741 -233.97348 0 Loop time of 0.017596 on 1 procs for 1 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.973482033 -233.973482033 -233.973482033 Force two-norm initial, final = 0.0352198 0.0352198 Force max component initial, final = 0.0275524 0.0275524 Final line search alpha, max atom move = 5.53809e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015555 | 0.015555 | 0.015555 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001573 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 49308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49308 -233.98132 -233.98132 -0.81185146 34.158188 -1.9725098 -34.621233 -233.98132 0 49325 -233.98148 -233.98148 6.4574933 8.9827893 3.5854624 6.8042283 -233.98148 0 Loop time of 0.038909 on 1 procs for 17 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.981319977 -233.981479305 -233.981479305 Force two-norm initial, final = 0.111027 0.0282217 Force max component initial, final = 0.0761733 0.0197612 Final line search alpha, max atom move = 1.13184e-05 2.23666e-07 Iterations, force evaluations = 17 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028519 | 0.028519 | 0.028519 | 0.0 | 73.30 Neigh | 0.006022 | 0.006022 | 0.006022 | 0.0 | 15.48 Comm | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.003032 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 49325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49325 -233.99413 -233.99413 -12.74105 33.747276 -9.0717752 -62.898651 -233.99413 0 49370 -233.99433 -233.99433 6.2560743 4.3598957 6.9436799 7.4646473 -233.99433 0 Loop time of 0.153838 on 1 procs for 45 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.994129307 -233.99433195 -233.99433195 Force two-norm initial, final = 0.162107 0.025921 Force max component initial, final = 0.138385 0.0164247 Final line search alpha, max atom move = 1.85803e-05 3.05176e-07 Iterations, force evaluations = 45 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10454 | 0.10454 | 0.10454 | 0.0 | 67.96 Neigh | 0.031993 | 0.031993 | 0.031993 | 0.0 | 20.80 Comm | 0.0056157 | 0.0056157 | 0.0056157 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.09 Other | | 0.01154 | | | 7.50 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 74 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 : 49370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49370 -234.01203 -234.01203 -27.447158 25.525777 -9.7084428 -98.158807 -234.01203 0 49381 -234.01247 -234.01247 16.868519 11.105652 16.135483 23.364423 -234.01247 0 Loop time of 0.0263898 on 1 procs for 11 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.012030123 -234.012468047 -234.012468047 Force two-norm initial, final = 0.22909 0.0694574 Force max component initial, final = 0.215947 0.0514081 Final line search alpha, max atom move = 1.68715e-06 8.67331e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01929 | 0.01929 | 0.01929 | 0.0 | 73.10 Neigh | 0.004405 | 0.004405 | 0.004405 | 0.0 | 16.69 Comm | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001759 | | | 6.67 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 49381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49381 -234.03521 -234.03521 -30.518098 26.141322 -3.1986439 -114.49697 -234.03521 0 49400 -234.03644 -234.03644 -0.38054168 26.381573 3.9253081 -31.448506 -234.03644 0 49405 -234.03654 -234.03654 3.5883904 16.484347 -25.997467 20.27829 -234.03654 0 Loop time of 0.055562 on 1 procs for 24 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.035208572 -234.036542985 -234.036542985 Force two-norm initial, final = 0.26864 0.0837844 Force max component initial, final = 0.251857 0.0571706 Final line search alpha, max atom move = 1.3345e-06 7.62939e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038911 | 0.038911 | 0.038911 | 0.0 | 70.03 Neigh | 0.01057 | 0.01057 | 0.01057 | 0.0 | 19.02 Comm | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 3.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004097 | | | 7.37 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 49405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49405 -234.06476 -234.06476 -53.509678 29.515293 -46.05529 -143.98904 -234.06476 0 49444 -234.06694 -234.06694 -0.02541344 -4.7827084 -1.8960375 6.6025056 -234.06694 0 Loop time of 0.0600891 on 1 procs for 39 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 = -234.064763063 -234.066936386 -234.066936386 Force two-norm initial, final = 0.347256 0.023182 Force max component initial, final = 0.316686 0.0145231 Final line search alpha, max atom move = 1.15381e-05 1.67569e-07 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039841 | 0.039841 | 0.039841 | 0.0 | 66.30 Neigh | 0.014325 | 0.014325 | 0.014325 | 0.0 | 23.84 Comm | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.00377 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 38 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 : 49444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49444 -234.10001 -234.10001 -59.668371 14.454428 -20.933935 -172.52561 -234.10001 0 49500 -234.10186 -234.10186 -4.9329914 3.7205337 -10.140253 -8.3792551 -234.10186 0 49506 -234.10191 -234.10191 11.331563 6.9349792 16.599438 10.460272 -234.10191 0 Loop time of 0.107159 on 1 procs for 62 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.100006417 -234.101906874 -234.101906874 Force two-norm initial, final = 0.392402 0.0481056 Force max component initial, final = 0.379374 0.0364941 Final line search alpha, max atom move = 4.18117e-06 1.52588e-07 Iterations, force evaluations = 62 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067722 | 0.067722 | 0.067722 | 0.0 | 63.20 Neigh | 0.028037 | 0.028037 | 0.028037 | 0.0 | 26.16 Comm | 0.0041523 | 0.0041523 | 0.0041523 | 0.0 | 3.87 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.07 Other | | 0.007147 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 49506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49506 -234.13744 -234.13744 -46.265017 33.838001 -0.78703195 -171.84602 -234.13744 0 49525 -234.13865 -234.13865 6.2684737 0.99603738 5.1038207 12.705563 -234.13865 0 Loop time of 0.048543 on 1 procs for 19 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.137438143 -234.138649932 -234.138649932 Force two-norm initial, final = 0.393918 0.0363272 Force max component initial, final = 0.377795 0.0279408 Final line search alpha, max atom move = 5.46111e-06 1.52588e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032638 | 0.032638 | 0.032638 | 0.0 | 67.24 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 21.89 Comm | 0.0017543 | 0.0017543 | 0.0017543 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.00348 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 49525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49525 -234.17225 -234.17225 -48.254455 25.137069 -10.874542 -159.02589 -234.17225 0 49545 -234.17422 -234.17422 2.2591394 6.824845 1.1018267 -1.1492533 -234.17422 0 Loop time of 0.053184 on 1 procs for 20 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172250205 -234.174223558 -234.174223558 Force two-norm initial, final = 0.364723 0.0282091 Force max component initial, final = 0.349556 0.0149963 Final line search alpha, max atom move = 1.0175e-05 1.52588e-07 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035726 | 0.035726 | 0.035726 | 0.0 | 67.17 Neigh | 0.01169 | 0.01169 | 0.01169 | 0.0 | 21.98 Comm | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003824 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 49545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49545 -234.20378 -234.20378 -50.794068 19.49183 -13.849676 -158.02436 -234.20378 0 49574 -234.20593 -234.20593 12.843085 10.718557 21.083753 6.7269457 -234.20593 0 Loop time of 0.054565 on 1 procs for 29 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203783946 -234.205933465 -234.205933465 Force two-norm initial, final = 0.361277 0.0575371 Force max component initial, final = 0.347301 0.0463306 Final line search alpha, max atom move = 2.84322e-06 1.31728e-07 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038521 | 0.038521 | 0.038521 | 0.0 | 70.60 Neigh | 0.01028 | 0.01028 | 0.01028 | 0.0 | 18.84 Comm | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003851 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 49574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49574 -234.22916 -234.22916 -36.510136 8.6185059 8.3052995 -126.45421 -234.22916 0 49600 -234.23051 -234.23051 -143.35447 -95.271726 -141.56998 -193.22172 -234.23051 0 49635 -234.23162 -234.23162 -4.6544718 -7.4611552 -4.9297477 -1.5725125 -234.23162 0 Loop time of 0.102693 on 1 procs for 61 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.229160762 -234.231622367 -234.231622367 Force two-norm initial, final = 0.286394 0.0281284 Force max component initial, final = 0.277867 0.0163904 Final line search alpha, max atom move = 1.58873e-05 2.604e-07 Iterations, force evaluations = 61 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064686 | 0.064686 | 0.064686 | 0.0 | 62.99 Neigh | 0.027218 | 0.027218 | 0.027218 | 0.0 | 26.50 Comm | 0.0040271 | 0.0040271 | 0.0040271 | 0.0 | 3.92 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.08 Other | | 0.006665 | | | 6.49 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 49635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49635 -234.24621 -234.24621 -44.430812 -21.511641 -12.557787 -99.223006 -234.24621 0 49648 -234.24664 -234.24664 17.543734 31.03292 2.4864337 19.111849 -234.24664 0 Loop time of 0.032691 on 1 procs for 13 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246214358 -234.246637439 -234.246637439 Force two-norm initial, final = 0.229037 0.0826048 Force max component initial, final = 0.218006 0.0681748 Final line search alpha, max atom move = 1.13056e-06 7.70758e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023462 | 0.023462 | 0.023462 | 0.0 | 71.77 Neigh | 0.0057979 | 0.0057979 | 0.0057979 | 0.0 | 17.74 Comm | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002326 | | | 7.12 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 49648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49648 -234.25003 -234.25003 -5.2451538 9.3006923 3.4245219 -28.460676 -234.25003 0 49668 -234.25058 -234.25058 5.5876647 1.6508028 8.450076 6.6621152 -234.25058 0 Loop time of 0.051286 on 1 procs for 20 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250029427 -234.250576226 -234.250576226 Force two-norm initial, final = 0.0727965 0.0335698 Force max component initial, final = 0.0625226 0.0185627 Final line search alpha, max atom move = 8.22011e-06 1.52588e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033704 | 0.033704 | 0.033704 | 0.0 | 65.72 Neigh | 0.011885 | 0.011885 | 0.011885 | 0.0 | 23.17 Comm | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003732 | | | 7.28 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 24 Dangerous builds = 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 : 49668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49668 -234.24231 -234.24231 2.3783224 -25.851094 19.298591 13.68747 -234.24231 0 49686 -234.24257 -234.24257 14.627092 14.349156 1.3945261 28.137593 -234.24257 0 Loop time of 0.0346439 on 1 procs for 18 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.242309701 -234.24257245 -234.24257245 Force two-norm initial, final = 0.0790963 0.0708185 Force max component initial, final = 0.056788 0.0618099 Final line search alpha, max atom move = 1.24658e-06 7.70509e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024879 | 0.024879 | 0.024879 | 0.0 | 71.81 Neigh | 0.0062931 | 0.0062931 | 0.0062931 | 0.0 | 18.16 Comm | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002254 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 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 : 49686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49686 -234.22343 -234.22343 29.870803 -20.00443 21.350648 88.26619 -234.22343 0 49700 -234.22374 -234.22374 1.8489943 25.124401 -24.324473 4.7470545 -234.22374 0 49701 -234.22374 -234.22374 1.8489943 25.124401 -24.324473 4.7470545 -234.22374 0 Loop time of 0.039201 on 1 procs for 15 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.223425999 -234.223742803 -234.223742803 Force two-norm initial, final = 0.207155 0.0791434 Force max component initial, final = 0.193891 0.0552092 Final line search alpha, max atom move = 1.33758e-06 7.38469e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02895 | 0.02895 | 0.02895 | 0.0 | 73.85 Neigh | 0.0061321 | 0.0061321 | 0.0061321 | 0.0 | 15.64 Comm | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 3.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.07 Other | | 0.002822 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49701 -234.19606 -234.19606 31.983247 -16.093033 2.3547591 109.68802 -234.19606 0 49725 -234.19693 -234.19693 14.375283 28.32351 11.003739 3.7985999 -234.19693 0 Loop time of 0.0530369 on 1 procs for 24 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.196063741 -234.196934258 -234.196934258 Force two-norm initial, final = 0.252484 0.0688568 Force max component initial, final = 0.240965 0.0622385 Final line search alpha, max atom move = 2.28056e-06 1.41939e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033175 | 0.033175 | 0.033175 | 0.0 | 62.55 Neigh | 0.014318 | 0.014318 | 0.014318 | 0.0 | 27.00 Comm | 0.0020726 | 0.0020726 | 0.0020726 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003423 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 30 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 : 49725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49725 -234.16471 -234.16471 56.089498 -13.731316 41.366631 140.63318 -234.16471 0 49761 -234.16564 -234.16564 2.5630641 5.5577797 -0.86257943 2.993992 -234.16564 0 Loop time of 0.068665 on 1 procs for 36 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164712776 -234.165636093 -234.165636093 Force two-norm initial, final = 0.329628 0.0162208 Force max component initial, final = 0.308965 0.0122146 Final line search alpha, max atom move = 2.49845e-05 3.05176e-07 Iterations, force evaluations = 36 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046337 | 0.046337 | 0.046337 | 0.0 | 67.48 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 22.20 Comm | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.004623 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 49761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49761 -234.13245 -234.13245 53.746754 -29.858919 30.853854 160.24533 -234.13245 0 49800 -234.13383 -234.13383 11.500858 14.793563 9.3799679 10.329044 -234.13383 0 49802 -234.13383 -234.13383 5.0868315 8.0178404 3.1299071 4.1127469 -234.13383 0 Loop time of 0.0838301 on 1 procs for 41 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 = -234.132453818 -234.13382981 -234.13382981 Force two-norm initial, final = 0.372676 0.0229124 Force max component initial, final = 0.352104 0.0176243 Final line search alpha, max atom move = 1.73156e-05 3.05176e-07 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054087 | 0.054087 | 0.054087 | 0.0 | 64.52 Neigh | 0.02064 | 0.02064 | 0.02064 | 0.0 | 24.62 Comm | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 3.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.08 Other | | 0.005893 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49802 -234.10363 -234.10363 60.829726 -16.731837 33.183485 166.03753 -234.10363 0 49844 -234.10511 -234.10511 15.048053 11.351429 13.219418 20.573314 -234.10511 0 Loop time of 0.100051 on 1 procs for 42 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.103631597 -234.105110254 -234.105110254 Force two-norm initial, final = 0.381936 0.0614175 Force max component initial, final = 0.364886 0.0452039 Final line search alpha, max atom move = 0.0276525 0.00125 Iterations, force evaluations = 42 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064547 | 0.064547 | 0.064547 | 0.0 | 64.51 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 24.36 Comm | 0.0037701 | 0.0037701 | 0.0037701 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.08 Other | | 0.007272 | | | 7.27 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 54 Dangerous builds = 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 : 49844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49844 -234.08045 -234.08045 68.318266 -6.1480269 39.110043 171.99278 -234.08045 0 49890 -234.08208 -234.08208 0.8377474 4.2048 -0.070081006 -1.6214768 -234.08208 0 Loop time of 0.079119 on 1 procs for 46 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.080453255 -234.082080925 -234.082080925 Force two-norm initial, final = 0.396389 0.0132485 Force max component initial, final = 0.378031 0.00924527 Final line search alpha, max atom move = 6.10352e-05 5.64286e-07 Iterations, force evaluations = 46 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053546 | 0.053546 | 0.053546 | 0.0 | 67.68 Neigh | 0.016876 | 0.016876 | 0.016876 | 0.0 | 21.33 Comm | 0.0028682 | 0.0028682 | 0.0028682 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.07 Other | | 0.00577 | | | 7.29 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49890 -234.06435 -234.06435 45.273064 -9.6069452 19.851108 125.57503 -234.06435 0 49900 -234.06496 -234.06496 5.7777679 10.351409 9.4368097 -2.4549151 -234.06496 0 49943 -234.06539 -234.06539 -0.15621256 -0.36740012 -3.142921 3.0416835 -234.06539 0 Loop time of 0.0811169 on 1 procs for 53 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.064348606 -234.065392201 -234.065392201 Force two-norm initial, final = 0.287041 0.0155704 Force max component initial, final = 0.276065 0.00691051 Final line search alpha, max atom move = 3.05176e-05 2.10892e-07 Iterations, force evaluations = 53 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053324 | 0.053324 | 0.053324 | 0.0 | 65.74 Neigh | 0.019625 | 0.019625 | 0.019625 | 0.0 | 24.19 Comm | 0.0029128 | 0.0029128 | 0.0029128 | 0.0 | 3.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.005169 | | | 6.37 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 49943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49943 -234.05401 -234.05401 32.57712 -12.071668 10.42652 99.376508 -234.05401 0 49993 -234.05481 -234.05481 1.0317482 2.0162334 -9.5115608 10.590572 -234.05481 0 Loop time of 0.0866652 on 1 procs for 50 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.05401381 -234.054813087 -234.054813087 Force two-norm initial, final = 0.226616 0.0336826 Force max component initial, final = 0.218502 0.0232841 Final line search alpha, max atom move = 6.94251e-06 1.6165e-07 Iterations, force evaluations = 50 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057562 | 0.057562 | 0.057562 | 0.0 | 66.42 Neigh | 0.019997 | 0.019997 | 0.019997 | 0.0 | 23.07 Comm | 0.0031693 | 0.0031693 | 0.0031693 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.08 Other | | 0.00587 | | | 6.77 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: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 49 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 : 49993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49993 -234.04885 -234.04885 20.966916 -6.9937337 -1.7315455 71.626026 -234.04885 0 50000 -234.04899 -234.04899 -23.467478 -30.275517 -42.313316 2.1863983 -234.04899 0 50015 -234.04905 -234.04905 0.47831056 -0.80063366 -1.0811091 3.3166745 -234.04905 0 Loop time of 0.0441239 on 1 procs for 22 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.048853676 -234.049045163 -234.049045163 Force two-norm initial, final = 0.161394 0.0140828 Force max component initial, final = 0.157503 0.00729262 Final line search alpha, max atom move = 6.10352e-05 4.45106e-07 Iterations, force evaluations = 22 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030161 | 0.030161 | 0.030161 | 0.0 | 68.36 Neigh | 0.0092599 | 0.0092599 | 0.0092599 | 0.0 | 20.99 Comm | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 3.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003041 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50015 -234.04692 -234.04692 10.592803 -4.6757738 2.3774936 34.07669 -234.04692 0 50019 -234.04693 -234.04693 5.6333803 2.807881 4.8849078 9.2073522 -234.04693 0 Loop time of 0.022121 on 1 procs for 4 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.046924144 -234.046925567 -234.046925567 Force two-norm initial, final = 0.0765534 0.0259446 Force max component initial, final = 0.0749385 0.0202468 Final line search alpha, max atom move = 1.50728e-05 3.05176e-07 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01714 | 0.01714 | 0.01714 | 0.0 | 77.48 Neigh | 0.0025983 | 0.0025983 | 0.0025983 | 0.0 | 11.75 Comm | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001673 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 50019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50019 -234.04778 -234.04778 8.5844328 6.4955606 5.1032205 14.154517 -234.04778 0 50020 -234.04778 -234.04778 8.5844328 6.4955606 5.1032205 14.154517 -234.04778 0 Loop time of 0.017504 on 1 procs for 1 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.047778188 -234.047778188 -234.047778188 Force two-norm initial, final = 0.0376913 0.0376913 Force max component initial, final = 0.0311277 0.0311277 Final line search alpha, max atom move = 4.90199e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014441 | 0.014441 | 0.014441 | 0.0 | 82.50 Neigh | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 5.73 Comm | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001542 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 50020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50020 -234.05166 -234.05166 3.8074313 17.243062 1.9178305 -7.7385983 -234.05166 0 50045 -234.05173 -234.05173 0.1072588 -4.6957867 -0.39262317 5.4101863 -234.05173 0 Loop time of 0.055017 on 1 procs for 25 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.051663437 -234.051728279 -234.051728279 Force two-norm initial, final = 0.0441704 0.0166234 Force max component initial, final = 0.0379199 0.0118984 Final line search alpha, max atom move = 2.60033e-05 3.09397e-07 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037533 | 0.037533 | 0.037533 | 0.0 | 68.22 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 21.03 Comm | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003876 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 50045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50045 -234.0593 -234.0593 -14.572875 10.763341 -7.8886156 -46.593349 -234.0593 0 50062 -234.05942 -234.05942 3.470612 4.786823 3.6673538 1.9576593 -234.05942 0 Loop time of 0.0528378 on 1 procs for 17 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.059304783 -234.059417055 -234.059417055 Force two-norm initial, final = 0.109445 0.0160232 Force max component initial, final = 0.102466 0.0105257 Final line search alpha, max atom move = 2.85446e-05 3.00453e-07 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036432 | 0.036432 | 0.036432 | 0.0 | 68.95 Neigh | 0.010361 | 0.010361 | 0.010361 | 0.0 | 19.61 Comm | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.10 Other | | 0.004108 | | | 7.78 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 50062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50062 -234.07154 -234.07154 -22.945176 21.677637 -9.1381438 -81.37502 -234.07154 0 50078 -234.07194 -234.07194 7.1974923 14.612347 1.8089523 5.1711772 -234.07194 0 Loop time of 0.0350959 on 1 procs for 16 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.071542938 -234.071935667 -234.071935667 Force two-norm initial, final = 0.19147 0.0375997 Force max component initial, final = 0.178946 0.0321274 Final line search alpha, max atom move = 4.74946e-06 1.52588e-07 Iterations, force evaluations = 16 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025156 | 0.025156 | 0.025156 | 0.0 | 71.68 Neigh | 0.0062075 | 0.0062075 | 0.0062075 | 0.0 | 17.69 Comm | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002498 | | | 7.12 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 50078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50078 -234.08929 -234.08929 -31.210684 30.725251 -16.818429 -107.53887 -234.08929 0 50100 -234.09021 -234.09021 7.7763331 13.864708 7.7640129 1.700278 -234.09021 0 50108 -234.09025 -234.09025 5.1271846 8.161107 5.1440857 2.0763613 -234.09025 0 Loop time of 0.0607479 on 1 procs for 30 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.089289968 -234.090247743 -234.090247743 Force two-norm initial, final = 0.255395 0.0253075 Force max component initial, final = 0.236457 0.01794 Final line search alpha, max atom move = 1.70109e-05 3.05176e-07 Iterations, force evaluations = 30 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044216 | 0.044216 | 0.044216 | 0.0 | 72.79 Neigh | 0.0095716 | 0.0095716 | 0.0095716 | 0.0 | 15.76 Comm | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 3.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.16 Other | | 0.004792 | | | 7.89 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 50108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50108 -234.11291 -234.11291 -42.571715 24.172935 -18.729113 -133.15897 -234.11291 0 50122 -234.11396 -234.11396 4.0182304 2.0636268 -4.3521916 14.343256 -234.11396 0 Loop time of 0.04126 on 1 procs for 14 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.112910793 -234.113955825 -234.113955825 Force two-norm initial, final = 0.309259 0.0432167 Force max component initial, final = 0.292754 0.0315406 Final line search alpha, max atom move = 4.31696e-06 1.36159e-07 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028603 | 0.028603 | 0.028603 | 0.0 | 69.32 Neigh | 0.0081065 | 0.0081065 | 0.0081065 | 0.0 | 19.65 Comm | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.003096 | | | 7.50 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 50122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50122 -234.14064 -234.14064 -46.92043 21.509604 -31.425963 -130.84493 -234.14064 0 50166 -234.14338 -234.14338 6.8331377 10.254126 0.13696352 10.108324 -234.14338 0 Loop time of 0.0719819 on 1 procs for 44 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 = -234.140642984 -234.143378043 -234.143378043 Force two-norm initial, final = 0.31098 0.0334651 Force max component initial, final = 0.287624 0.0225333 Final line search alpha, max atom move = 6.77165e-06 1.52588e-07 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051256 | 0.051256 | 0.051256 | 0.0 | 71.21 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 18.16 Comm | 0.0024338 | 0.0024338 | 0.0024338 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.09 Other | | 0.005155 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50166 -234.17304 -234.17304 -41.485388 39.441513 -28.484947 -135.41273 -234.17304 0 50200 -234.17434 -234.17434 -3.6704832 -1.2700034 -9.6327304 -0.10871585 -234.17434 0 50202 -234.17434 -234.17434 10.88854 12.14348 9.3574646 11.164674 -234.17434 0 Loop time of 0.0661969 on 1 procs for 36 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.173035731 -234.174341552 -234.174341552 Force two-norm initial, final = 0.325178 0.048017 Force max component initial, final = 0.297609 0.0266783 Final line search alpha, max atom move = 2.96798e-06 7.91807e-08 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046052 | 0.046052 | 0.046052 | 0.0 | 69.57 Neigh | 0.013188 | 0.013188 | 0.013188 | 0.0 | 19.92 Comm | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 3.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.09 Other | | 0.004606 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50202 -234.20325 -234.20325 -30.457154 47.083774 -18.044793 -120.41044 -234.20325 0 50240 -234.2045 -234.2045 6.1070547 5.7087118 8.2647731 4.3476791 -234.2045 0 Loop time of 0.0586019 on 1 procs for 38 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203254561 -234.204498764 -234.204498764 Force two-norm initial, final = 0.291356 0.0290222 Force max component initial, final = 0.264593 0.0181605 Final line search alpha, max atom move = 7.85699e-06 1.42687e-07 Iterations, force evaluations = 38 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041612 | 0.041612 | 0.041612 | 0.0 | 71.01 Neigh | 0.010772 | 0.010772 | 0.010772 | 0.0 | 18.38 Comm | 0.0020292 | 0.0020292 | 0.0020292 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.004133 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50240 -234.22866 -234.22866 -25.7628 38.036853 -15.309199 -100.01605 -234.22866 0 50243 -234.22869 -234.22869 -11.045078 -8.9991262 -18.147107 -5.9890006 -234.22869 0 Loop time of 0.020534 on 1 procs for 3 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228656525 -234.228692894 -234.228692894 Force two-norm initial, final = 0.241533 0.0637554 Force max component initial, final = 0.219753 0.0398704 Final line search alpha, max atom move = 2.02567e-06 8.0764e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016616 | 0.016616 | 0.016616 | 0.0 | 80.92 Neigh | 0.001595 | 0.001595 | 0.001595 | 0.0 | 7.77 Comm | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001681 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 50243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50243 -234.24412 -234.24412 -29.235617 15.484441 -34.641563 -68.54973 -234.24412 0 50280 -234.24574 -234.24574 8.5853764 9.3427361 9.5447164 6.8686768 -234.24574 0 Loop time of 0.072094 on 1 procs for 37 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 = -234.244120648 -234.245736321 -234.245736321 Force two-norm initial, final = 0.186469 0.0462392 Force max component initial, final = 0.150611 0.0209713 Final line search alpha, max atom move = 3.63801e-06 7.62939e-08 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046885 | 0.046885 | 0.046885 | 0.0 | 65.03 Neigh | 0.017241 | 0.017241 | 0.017241 | 0.0 | 23.91 Comm | 0.0026767 | 0.0026767 | 0.0026767 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.005234 | | | 7.26 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: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 50280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50280 -234.25111 -234.25111 7.4594094 29.95228 1.5334356 -9.1074877 -234.25111 0 50281 -234.25111 -234.25111 7.4594094 29.95228 1.5334356 -9.1074877 -234.25111 0 Loop time of 0.0167768 on 1 procs for 1 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251109682 -234.251109682 -234.251109682 Force two-norm initial, final = 0.0759505 0.0759505 Force max component initial, final = 0.0658008 0.0658008 Final line search alpha, max atom move = 1.15947e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014774 | 0.014774 | 0.014774 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001531 | | | 9.13 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 50281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50281 -234.2444 -234.2444 25.502203 44.147154 3.0486216 29.310833 -234.2444 0 50282 -234.2444 -234.2444 25.502203 44.147154 3.0486216 29.310833 -234.2444 0 Loop time of 0.0145421 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244401315 -234.244401315 -234.244401315 Force two-norm initial, final = 0.12162 0.12162 Force max component initial, final = 0.0969848 0.0969848 Final line search alpha, max atom move = 7.86659e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011907 | 0.011907 | 0.011907 | 0.0 | 81.88 Neigh | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 7.33 Comm | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.00111 | | | 7.63 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 50282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50282 -234.22563 -234.22563 60.593979 49.082737 12.493616 120.20558 -234.22563 0 50300 -234.22691 -234.22691 -42.133092 -30.04715 -57.932428 -38.419698 -234.22691 0 50324 -234.22697 -234.22697 14.266714 18.652797 14.999017 9.1483275 -234.22697 0 Loop time of 0.098356 on 1 procs for 42 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.225630255 -234.226966303 -234.226966303 Force two-norm initial, final = 0.295711 0.057322 Force max component initial, final = 0.264074 0.0409831 Final line search alpha, max atom move = 3.72319e-06 1.52588e-07 Iterations, force evaluations = 42 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076625 | 0.076625 | 0.076625 | 0.0 | 77.91 Neigh | 0.0098166 | 0.0098166 | 0.0098166 | 0.0 | 9.98 Comm | 0.0032432 | 0.0032432 | 0.0032432 | 0.0 | 3.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.10 Other | | 0.008548 | | | 8.69 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 50324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50324 -234.19883 -234.19883 59.994717 10.408503 29.125604 140.45005 -234.19883 0 50344 -234.19983 -234.19983 9.0904998 6.6573598 11.769343 8.8447969 -234.19983 0 Loop time of 0.0446591 on 1 procs for 20 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 = -234.198826299 -234.199829433 -234.199829433 Force two-norm initial, final = 0.323826 0.0390217 Force max component initial, final = 0.308585 0.0258625 Final line search alpha, max atom move = 5.89996e-06 1.52588e-07 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030976 | 0.030976 | 0.030976 | 0.0 | 69.36 Neigh | 0.0088279 | 0.0088279 | 0.0088279 | 0.0 | 19.77 Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.11 Other | | 0.003198 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 22 Dangerous builds = 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 : 50344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50344 -234.16425 -234.16425 60.486888 -17.182776 27.819345 170.82409 -234.16425 0 50372 -234.16621 -234.16621 6.9689654 4.1081771 0.12563768 16.673081 -234.16621 0 Loop time of 0.056752 on 1 procs for 28 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164246657 -234.166209444 -234.166209444 Force two-norm initial, final = 0.393995 0.0399429 Force max component initial, final = 0.375369 0.0366309 Final line search alpha, max atom move = 5.94785e-06 2.17875e-07 Iterations, force evaluations = 28 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035424 | 0.035424 | 0.035424 | 0.0 | 62.42 Neigh | 0.015428 | 0.015428 | 0.015428 | 0.0 | 27.18 Comm | 0.002171 | 0.002171 | 0.002171 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.003691 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 36 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 : 50372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50372 -234.12713 -234.12713 60.50234 -30.006373 16.645397 194.868 -234.12713 0 50400 -234.12884 -234.12884 4.9333353 25.173957 -14.576954 4.2030028 -234.12884 0 50404 -234.12887 -234.12887 22.295371 13.147937 26.531067 27.20711 -234.12887 0 Loop time of 0.0621099 on 1 procs for 32 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127133625 -234.128874064 -234.128874064 Force two-norm initial, final = 0.443539 0.0901888 Force max component initial, final = 0.428267 0.0597774 Final line search alpha, max atom move = 7.76341e-07 4.64076e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041458 | 0.041458 | 0.041458 | 0.0 | 66.75 Neigh | 0.013866 | 0.013866 | 0.013866 | 0.0 | 22.32 Comm | 0.0022657 | 0.0022657 | 0.0022657 | 0.0 | 3.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.004442 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 32 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 : 50404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50404 -234.08955 -234.08955 79.088174 -20.114428 43.924687 213.45426 -234.08955 0 50422 -234.09089 -234.09089 9.1234484 9.3247401 10.539261 7.5063438 -234.09089 0 Loop time of 0.044019 on 1 procs for 18 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 = -234.089547378 -234.090893644 -234.090893644 Force two-norm initial, final = 0.48819 0.0398232 Force max component initial, final = 0.469175 0.0231698 Final line search alpha, max atom move = 4.57263e-06 1.05947e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029377 | 0.029377 | 0.029377 | 0.0 | 66.74 Neigh | 0.0098498 | 0.0098498 | 0.0098498 | 0.0 | 22.38 Comm | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003155 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 22 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 : 50422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50422 -234.10657 -234.10657 -30.243725 -6.7707952 19.767105 -103.72748 -234.10657 0 50441 -234.10696 -234.10696 -0.17946325 0.67409211 -4.0087603 2.7962784 -234.10696 0 Loop time of 0.0374641 on 1 procs for 19 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.106572104 -234.106958844 -234.106958844 Force two-norm initial, final = 0.236425 0.0151631 Force max component initial, final = 0.228038 0.0088108 Final line search alpha, max atom move = 3.05176e-05 2.68884e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025149 | 0.025149 | 0.025149 | 0.0 | 67.13 Neigh | 0.0085766 | 0.0085766 | 0.0085766 | 0.0 | 22.89 Comm | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.00238 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 50441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50441 -234.07121 -234.07121 58.249529 -25.295809 17.240667 182.80373 -234.07121 0 50500 -234.0732 -234.0732 -29.653394 -45.329829 -12.183688 -31.446666 -234.0732 0 50504 -234.07322 -234.07322 -0.006084166 1.1479265 -2.9151117 1.7489327 -234.07322 0 Loop time of 0.102757 on 1 procs for 63 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.071209165 -234.073216967 -234.073216967 Force two-norm initial, final = 0.417061 0.011149 Force max component initial, final = 0.401845 0.00640942 Final line search alpha, max atom move = 6.10352e-05 3.912e-07 Iterations, force evaluations = 63 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067695 | 0.067695 | 0.067695 | 0.0 | 65.88 Neigh | 0.023969 | 0.023969 | 0.023969 | 0.0 | 23.33 Comm | 0.0037873 | 0.0037873 | 0.0037873 | 0.0 | 3.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.08 Other | | 0.0072 | | | 7.01 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 50504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50504 -234.04316 -234.04316 57.094288 -16.25049 17.839877 169.69348 -234.04316 0 50528 -234.04445 -234.04445 -4.5502133 -2.5377837 -5.311272 -5.8015841 -234.04445 0 Loop time of 0.0476239 on 1 procs for 24 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.043159958 -234.044446765 -234.044446765 Force two-norm initial, final = 0.384766 0.0275848 Force max component initial, final = 0.373098 0.0127532 Final line search alpha, max atom move = 1.22106e-05 1.55723e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03152 | 0.03152 | 0.03152 | 0.0 | 66.19 Neigh | 0.010988 | 0.010988 | 0.010988 | 0.0 | 23.07 Comm | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003284 | | | 6.90 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 26 Dangerous builds = 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 : 50528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50528 -234.02071 -234.02071 44.533649 -18.773656 13.18329 139.19131 -234.02071 0 50565 -234.02234 -234.02234 -5.4998983 -8.6798619 -7.7933994 -0.026433615 -234.02234 0 Loop time of 0.0661819 on 1 procs for 37 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.020707352 -234.022338481 -234.022338481 Force two-norm initial, final = 0.321499 0.0326808 Force max component initial, final = 0.306091 0.0190927 Final line search alpha, max atom move = 1.21814e-05 2.32576e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043916 | 0.043916 | 0.043916 | 0.0 | 66.36 Neigh | 0.015015 | 0.015015 | 0.015015 | 0.0 | 22.69 Comm | 0.0024443 | 0.0024443 | 0.0024443 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.07 Other | | 0.004762 | | | 7.20 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 50565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50565 -234.0058 -234.0058 29.050456 -27.097719 6.6879017 107.56119 -234.0058 0 50600 -234.00667 -234.00667 0.70577961 -69.737825 48.149191 23.705973 -234.00667 0 50614 -234.00701 -234.00701 0.32170129 -3.0901051 0.59909099 3.456118 -234.00701 0 Loop time of 0.0871611 on 1 procs for 49 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.005802049 -234.007007258 -234.007007258 Force two-norm initial, final = 0.248374 0.0151029 Force max component initial, final = 0.236576 0.00760075 Final line search alpha, max atom move = 3.05176e-05 2.31956e-07 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056769 | 0.056769 | 0.056769 | 0.0 | 65.13 Neigh | 0.020781 | 0.020781 | 0.020781 | 0.0 | 23.84 Comm | 0.0033081 | 0.0033081 | 0.0033081 | 0.0 | 3.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.09 Other | | 0.006212 | | | 7.13 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 48 Dangerous builds = 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 : 50614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50614 -233.99664 -233.99664 20.139357 -22.306095 10.536816 72.18735 -233.99664 0 50669 -233.99722 -233.99722 11.757131 5.068916 18.915759 11.286718 -233.99722 0 Loop time of 0.0974531 on 1 procs for 55 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 = -233.996635965 -233.997224151 -233.997224151 Force two-norm initial, final = 0.170082 0.0501764 Force max component initial, final = 0.158791 0.0416118 Final line search alpha, max atom move = 2.40091e-06 9.9906e-08 Iterations, force evaluations = 55 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065469 | 0.065469 | 0.065469 | 0.0 | 67.18 Neigh | 0.021358 | 0.021358 | 0.021358 | 0.0 | 21.92 Comm | 0.0035517 | 0.0035517 | 0.0035517 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.13 Other | | 0.006951 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 48 Dangerous builds = 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 : 50669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50669 -233.99182 -233.99182 21.170975 -9.0876904 24.459786 48.140829 -233.99182 0 50670 -233.99182 -233.99182 21.170975 -9.0876904 24.459786 48.140829 -233.99182 0 Loop time of 0.0132949 on 1 procs for 1 steps with 116 atoms 120.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.991817344 -233.991817344 -233.991817344 Force two-norm initial, final = 0.121931 0.121931 Force max component initial, final = 0.1059 0.1059 Final line search alpha, max atom move = 7.20433e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01134 | 0.01134 | 0.01134 | 0.0 | 85.29 Neigh | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 4.90 Comm | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.07 Other | | 0.0009463 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50670 -233.99075 -233.99075 24.860634 -11.685885 25.928297 60.339491 -233.99075 0 50694 -233.99086 -233.99086 6.9995914 10.72868 -12.539108 22.809202 -233.99086 0 Loop time of 0.048842 on 1 procs for 24 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.990747109 -233.990863025 -233.990863025 Force two-norm initial, final = 0.148502 0.062719 Force max component initial, final = 0.132735 0.0501753 Final line search alpha, max atom move = 2.492e-06 1.25037e-07 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03568 | 0.03568 | 0.03568 | 0.0 | 73.05 Neigh | 0.0078256 | 0.0078256 | 0.0078256 | 0.0 | 16.02 Comm | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003684 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 18 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 : 50694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50694 -233.99398 -233.99398 6.2919022 21.767939 -14.947387 12.055155 -233.99398 0 50695 -233.99398 -233.99398 6.2919022 21.767939 -14.947387 12.055155 -233.99398 0 Loop time of 0.0176091 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.993978727 -233.993978727 -233.993978727 Force two-norm initial, final = 0.0644581 0.0644581 Force max component initial, final = 0.0478876 0.0478876 Final line search alpha, max atom move = 1.59319e-06 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015581 | 0.015581 | 0.015581 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001539 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 50695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50695 -234.00134 -234.00134 -1.3081904 42.514628 -21.543365 -24.895834 -234.00134 0 50700 -234.00137 -234.00137 -5.3075154 0.20978005 -37.414031 21.281704 -234.00137 0 50708 -234.00143 -234.00143 8.8558312 12.825403 4.2419086 9.5001817 -234.00143 0 Loop time of 0.0294511 on 1 procs for 13 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00133525 -234.001434123 -234.001434123 Force two-norm initial, final = 0.120108 0.0370328 Force max component initial, final = 0.0935286 0.0282099 Final line search alpha, max atom move = 4.35206e-06 1.22771e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021852 | 0.021852 | 0.021852 | 0.0 | 74.20 Neigh | 0.004458 | 0.004458 | 0.004458 | 0.0 | 15.14 Comm | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 3.21 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.06 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.11 Other | | 0.002146 | | | 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 50708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50708 -234.01342 -234.01342 -10.156066 36.058789 -6.8411474 -59.685841 -234.01342 0 50718 -234.01362 -234.01362 2.7724895 -2.090667 2.9302606 7.4778747 -234.01362 0 Loop time of 0.0288329 on 1 procs for 10 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013423038 -234.013623564 -234.013623564 Force two-norm initial, final = 0.1574 0.0224679 Force max component initial, final = 0.131299 0.0164522 Final line search alpha, max atom move = 1.97886e-05 3.25565e-07 Iterations, force evaluations = 10 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021286 | 0.021286 | 0.021286 | 0.0 | 73.83 Neigh | 0.004354 | 0.004354 | 0.004354 | 0.0 | 15.10 Comm | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.002217 | | | 7.69 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 50718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50718 -234.03053 -234.03053 -30.134291 17.88807 -12.45611 -95.834831 -234.03053 0 50738 -234.03118 -234.03118 6.8754029 6.9889884 2.5821954 11.055025 -234.03118 0 Loop time of 0.049804 on 1 procs for 20 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.030533321 -234.031175827 -234.031175827 Force two-norm initial, final = 0.223214 0.0360622 Force max component initial, final = 0.21081 0.0243208 Final line search alpha, max atom move = 6.27397e-06 1.52588e-07 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035223 | 0.035223 | 0.035223 | 0.0 | 70.72 Neigh | 0.0091734 | 0.0091734 | 0.0091734 | 0.0 | 18.42 Comm | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003681 | | | 7.39 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 50738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50738 -234.05337 -234.05337 -39.465703 21.842353 -16.261948 -123.97751 -234.05337 0 50751 -234.05454 -234.05454 4.5624527 1.5335782 -1.6098052 13.763585 -234.05454 0 Loop time of 0.0360539 on 1 procs for 13 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 = -234.053365538 -234.054537475 -234.054537475 Force two-norm initial, final = 0.288263 0.043736 Force max component initial, final = 0.272683 0.0302773 Final line search alpha, max atom move = 5.03969e-06 1.52588e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026761 | 0.026761 | 0.026761 | 0.0 | 74.22 Neigh | 0.0054088 | 0.0054088 | 0.0054088 | 0.0 | 15.00 Comm | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002653 | | | 7.36 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 50751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50751 -234.08186 -234.08186 -50.464593 14.994225 -22.300247 -144.08776 -234.08186 0 50789 -234.08454 -234.08454 4.1808094 -4.0766867 6.6395053 9.9796095 -234.08454 0 Loop time of 0.0728171 on 1 procs for 38 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.081855586 -234.084539771 -234.084539771 Force two-norm initial, final = 0.332569 0.0331546 Force max component initial, final = 0.316866 0.0219494 Final line search alpha, max atom move = 6.37304e-06 1.39884e-07 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049099 | 0.049099 | 0.049099 | 0.0 | 67.43 Neigh | 0.015859 | 0.015859 | 0.015859 | 0.0 | 21.78 Comm | 0.0027051 | 0.0027051 | 0.0027051 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.005096 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 50789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50789 -234.11624 -234.11624 -52.509614 15.808031 -14.062164 -159.27471 -234.11624 0 50800 -234.11769 -234.11769 34.813617 23.616742 52.697184 28.126926 -234.11769 0 50814 -234.11816 -234.11816 14.387492 7.4469033 30.077072 5.6384993 -234.11816 0 Loop time of 0.0444551 on 1 procs for 25 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.116239677 -234.118163322 -234.118163322 Force two-norm initial, final = 0.365049 0.0730968 Force max component initial, final = 0.350196 0.0661196 Final line search alpha, max atom move = 1.63329e-06 1.07992e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033103 | 0.033103 | 0.033103 | 0.0 | 74.47 Neigh | 0.0066121 | 0.0066121 | 0.0066121 | 0.0 | 14.87 Comm | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 3.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003239 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 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 : 50814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50814 -234.1515 -234.1515 -38.844912 34.478226 10.590448 -161.60341 -234.1515 0 50877 -234.15463 -234.15463 12.333066 15.521407 11.853741 9.6240487 -234.15463 0 Loop time of 0.115079 on 1 procs for 63 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.151503051 -234.154628017 -234.154628017 Force two-norm initial, final = 0.372446 0.0493169 Force max component initial, final = 0.355241 0.0341075 Final line search alpha, max atom move = 4.47373e-06 1.52588e-07 Iterations, force evaluations = 63 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067589 | 0.067589 | 0.067589 | 0.0 | 58.73 Neigh | 0.035819 | 0.035819 | 0.035819 | 0.0 | 31.13 Comm | 0.0045812 | 0.0045812 | 0.0045812 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.07 Other | | 0.007006 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 50877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50877 -234.18685 -234.18685 -37.253075 42.299581 -5.9582698 -148.10054 -234.18685 0 50900 -234.18819 -234.18819 -37.202792 -88.807874 -5.8006909 -16.999811 -234.18819 0 50904 -234.18825 -234.18825 7.2085817 11.41307 14.403234 -4.1905585 -234.18825 0 Loop time of 0.05036 on 1 procs for 27 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.186848581 -234.188254787 -234.188254787 Force two-norm initial, final = 0.348204 0.0469984 Force max component initial, final = 0.325503 0.031653 Final line search alpha, max atom move = 4.24274e-06 1.34296e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033786 | 0.033786 | 0.033786 | 0.0 | 67.09 Neigh | 0.011286 | 0.011286 | 0.011286 | 0.0 | 22.41 Comm | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 3.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003412 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50904 -234.21583 -234.21583 -38.454012 28.036243 -1.3462603 -142.05202 -234.21583 0 50955 -234.21772 -234.21772 4.1631748 6.8091981 5.6374362 0.042890157 -234.21772 0 Loop time of 0.087147 on 1 procs for 51 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.215830343 -234.217722956 -234.217722956 Force two-norm initial, final = 0.323187 0.0258067 Force max component initial, final = 0.312166 0.0149585 Final line search alpha, max atom move = 1.27092e-05 1.9011e-07 Iterations, force evaluations = 51 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055704 | 0.055704 | 0.055704 | 0.0 | 63.92 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 25.95 Comm | 0.0032394 | 0.0032394 | 0.0032394 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.07 Other | | 0.005528 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50955 -234.23777 -234.23777 -34.377859 10.83396 -6.4406171 -107.52692 -234.23777 0 50968 -234.23831 -234.23831 4.0303799 0.0010264543 -4.8747484 16.964862 -234.23831 0 Loop time of 0.038239 on 1 procs for 13 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237771925 -234.23831391 -234.23831391 Force two-norm initial, final = 0.24495 0.0442866 Force max component initial, final = 0.236266 0.0372845 Final line search alpha, max atom move = 4.09253e-06 1.52588e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028699 | 0.028699 | 0.028699 | 0.0 | 75.05 Neigh | 0.0051215 | 0.0051215 | 0.0051215 | 0.0 | 13.39 Comm | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.003159 | | | 8.26 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 50968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50968 -234.24808 -234.24808 -21.161055 -5.800425 -10.756039 -46.926702 -234.24808 0 51000 -234.24924 -234.24924 2.220918 -29.88937 -6.6141593 43.166283 -234.24924 0 51004 -234.24927 -234.24927 -1.3584095 11.622546 -10.772292 -4.9254819 -234.24927 0 Loop time of 0.0676322 on 1 procs for 36 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248077937 -234.249271811 -234.249271811 Force two-norm initial, final = 0.115938 0.039088 Force max component initial, final = 0.103101 0.0255335 Final line search alpha, max atom move = 5.97598e-06 1.52588e-07 Iterations, force evaluations = 36 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04476 | 0.04476 | 0.04476 | 0.0 | 66.18 Neigh | 0.015837 | 0.015837 | 0.015837 | 0.0 | 23.42 Comm | 0.0024221 | 0.0024221 | 0.0024221 | 0.0 | 3.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.06 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.09 Other | | 0.00451 | | | 6.67 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 51004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51004 -234.24767 -234.24767 -9.4394836 -1.0494903 -8.3272031 -18.941757 -234.24767 0 51013 -234.24778 -234.24778 -0.24195222 2.6472318 -2.5222525 -0.85083597 -234.24778 0 Loop time of 0.034472 on 1 procs for 9 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247672096 -234.24777549 -234.24777549 Force two-norm initial, final = 0.0477618 0.0216541 Force max component initial, final = 0.0416134 0.00581553 Final line search alpha, max atom move = 1.52588e-05 8.87379e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027082 | 0.027082 | 0.027082 | 0.0 | 78.56 Neigh | 0.0034192 | 0.0034192 | 0.0034192 | 0.0 | 9.92 Comm | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002817 | | | 8.17 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 51013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51013 -234.23435 -234.23435 9.9237197 -17.222276 8.4366931 38.556742 -234.23435 0 51023 -234.23454 -234.23454 3.4294402 4.0527048 3.5795976 2.6560182 -234.23454 0 Loop time of 0.0348041 on 1 procs for 10 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234350563 -234.234544873 -234.234544873 Force two-norm initial, final = 0.0997435 0.0172881 Force max component initial, final = 0.084704 0.0089044 Final line search alpha, max atom move = 3.05176e-05 2.71741e-07 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024991 | 0.024991 | 0.024991 | 0.0 | 71.80 Neigh | 0.0058901 | 0.0058901 | 0.0058901 | 0.0 | 16.92 Comm | 0.001173 | 0.001173 | 0.001173 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002715 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 51023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51023 -234.21081 -234.21081 28.862205 -24.925481 21.471919 90.040177 -234.21081 0 51033 -234.21124 -234.21124 -11.851607 -3.6092203 -13.620154 -18.325447 -234.21124 0 Loop time of 0.0305531 on 1 procs for 10 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21080627 -234.211239996 -234.211239996 Force two-norm initial, final = 0.216194 0.0551369 Force max component initial, final = 0.19781 0.0402537 Final line search alpha, max atom move = 2.41323e-06 9.71414e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021293 | 0.021293 | 0.021293 | 0.0 | 69.69 Neigh | 0.0060136 | 0.0060136 | 0.0060136 | 0.0 | 19.68 Comm | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002151 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 51033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51033 -234.18001 -234.18001 24.983781 -41.338195 9.0398716 107.24967 -234.18001 0 51051 -234.18092 -234.18092 1.7595095 6.2709086 -2.7271235 1.7347435 -234.18092 0 Loop time of 0.0382068 on 1 procs for 18 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.18000689 -234.180922519 -234.180922519 Force two-norm initial, final = 0.260424 0.0251604 Force max component initial, final = 0.235643 0.0137825 Final line search alpha, max atom move = 1.52588e-05 2.10304e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028816 | 0.028816 | 0.028816 | 0.0 | 75.42 Neigh | 0.0052493 | 0.0052493 | 0.0052493 | 0.0 | 13.74 Comm | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002888 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51051 -234.14521 -234.14521 48.079239 -34.840676 23.051693 156.0267 -234.14521 0 51078 -234.14705 -234.14705 9.9099675 9.7480414 11.085292 8.8965694 -234.14705 0 Loop time of 0.0541101 on 1 procs for 27 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.145213751 -234.147046215 -234.147046215 Force two-norm initial, final = 0.367475 0.0420876 Force max component initial, final = 0.342837 0.0243603 Final line search alpha, max atom move = 3.84087e-06 9.35649e-08 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034645 | 0.034645 | 0.034645 | 0.0 | 64.03 Neigh | 0.013894 | 0.013894 | 0.013894 | 0.0 | 25.68 Comm | 0.002001 | 0.002001 | 0.002001 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.003532 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 34 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 : 51078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51078 -234.11174 -234.11174 63.411823 -23.859311 37.800584 176.29419 -234.11174 0 51100 -234.11324 -234.11324 -8.9585521 -15.424367 -15.920479 4.4691899 -234.11324 0 51114 -234.1135 -234.1135 4.5359198 3.3838868 3.2752946 6.948578 -234.1135 0 Loop time of 0.068218 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.11173832 -234.113498609 -234.113498609 Force two-norm initial, final = 0.407609 0.0262406 Force max component initial, final = 0.387419 0.0152669 Final line search alpha, max atom move = 1.17087e-05 1.78755e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044047 | 0.044047 | 0.044047 | 0.0 | 64.57 Neigh | 0.016953 | 0.016953 | 0.016953 | 0.0 | 24.85 Comm | 0.0025547 | 0.0025547 | 0.0025547 | 0.0 | 3.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.004583 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 51114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51114 -234.08152 -234.08152 61.678389 -20.230179 29.058944 176.2064 -234.08152 0 51175 -234.0839 -234.0839 11.102553 23.360392 4.6447894 5.302477 -234.0839 0 Loop time of 0.107007 on 1 procs for 61 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.08151818 -234.083895894 -234.083895894 Force two-norm initial, final = 0.406641 0.0572169 Force max component initial, final = 0.387293 0.0513658 Final line search alpha, max atom move = 2.50098e-06 1.28465e-07 Iterations, force evaluations = 61 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065753 | 0.065753 | 0.065753 | 0.0 | 61.45 Neigh | 0.030143 | 0.030143 | 0.030143 | 0.0 | 28.17 Comm | 0.0040979 | 0.0040979 | 0.0040979 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.08 Other | | 0.006924 | | | 6.47 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51175 -234.05846 -234.05846 64.045857 6.7879469 27.060699 158.28893 -234.05846 0 51200 -234.05985 -234.05985 -3.8632724 -9.6606356 0.7139682 -2.6431497 -234.05985 0 51226 -234.06013 -234.06013 14.172475 17.218443 11.371274 13.927709 -234.06013 0 Loop time of 0.0789781 on 1 procs for 51 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.058464591 -234.060130725 -234.060130725 Force two-norm initial, final = 0.363746 0.0554843 Force max component initial, final = 0.347974 0.0378622 Final line search alpha, max atom move = 4.03009e-06 1.52588e-07 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050752 | 0.050752 | 0.050752 | 0.0 | 64.26 Neigh | 0.020281 | 0.020281 | 0.020281 | 0.0 | 25.68 Comm | 0.0029092 | 0.0029092 | 0.0029092 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.09 Other | | 0.004951 | | | 6.27 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51226 -234.04192 -234.04192 56.110646 1.959039 28.588047 137.78485 -234.04192 0 51300 -234.04277 -234.04277 11.065853 0.43135977 15.160813 17.605387 -234.04277 0 51309 -234.04277 -234.04277 11.065853 0.43135973 15.160813 17.605387 -234.04277 0 Loop time of 0.191111 on 1 procs for 83 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.041921629 -234.042773686 -234.042773686 Force two-norm initial, final = 0.315071 0.0517788 Force max component initial, final = 0.302952 0.0387054 Final line search alpha, max atom move = 3.94229e-06 1.52588e-07 Iterations, force evaluations = 83 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1215 | 0.1215 | 0.1215 | 0.0 | 63.57 Neigh | 0.048963 | 0.048963 | 0.048963 | 0.0 | 25.62 Comm | 0.0072916 | 0.0072916 | 0.0072916 | 0.0 | 3.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.09 Other | | 0.01317 | | | 6.89 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51309 -234.03086 -234.03086 39.912605 -14.957322 26.856422 107.83871 -234.03086 0 51331 -234.03126 -234.03126 4.1650833 -1.4743559 6.835882 7.1337239 -234.03126 0 Loop time of 0.0422711 on 1 procs for 22 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.030859171 -234.031257775 -234.031257775 Force two-norm initial, final = 0.250814 0.0263511 Force max component initial, final = 0.237143 0.0156857 Final line search alpha, max atom move = 8.91441e-06 1.39828e-07 Iterations, force evaluations = 22 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031247 | 0.031247 | 0.031247 | 0.0 | 73.92 Neigh | 0.0064557 | 0.0064557 | 0.0064557 | 0.0 | 15.27 Comm | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.003142 | | | 7.43 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51331 -234.02455 -234.02455 21.048548 -14.471146 13.563886 64.052904 -234.02455 0 51350 -234.0248 -234.0248 6.0774005 5.4326777 5.3645913 7.4349326 -234.0248 0 Loop time of 0.039561 on 1 procs for 19 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.02454507 -234.024798071 -234.024798071 Force two-norm initial, final = 0.151736 0.0261362 Force max component initial, final = 0.140871 0.0163503 Final line search alpha, max atom move = 9.11142e-06 1.48974e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02534 | 0.02534 | 0.02534 | 0.0 | 64.05 Neigh | 0.010249 | 0.010249 | 0.010249 | 0.0 | 25.91 Comm | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002493 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51350 -234.02229 -234.02229 14.163187 -0.64552971 8.2573929 34.877698 -234.02229 0 51351 -234.02229 -234.02229 14.163187 -0.64552971 8.2573929 34.877698 -234.02229 0 Loop time of 0.0132639 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.022292427 -234.022292427 -234.022292427 Force two-norm initial, final = 0.0812406 0.0812406 Force max component initial, final = 0.0767099 0.0767099 Final line search alpha, max atom move = 9.94577e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011314 | 0.011314 | 0.011314 | 0.0 | 85.30 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 4.86 Comm | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.0009401 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 51351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51351 -234.02334 -234.02334 16.423102 3.6928985 8.1690418 37.407367 -234.02334 0 51352 -234.02334 -234.02334 16.423102 3.6928985 8.1690418 37.407367 -234.02334 0 Loop time of 0.0161431 on 1 procs for 1 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 = -234.023340688 -234.023340688 -234.023340688 Force two-norm initial, final = 0.0866693 0.0866693 Force max component initial, final = 0.0822737 0.0822737 Final line search alpha, max atom move = 9.27319e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013767 | 0.013767 | 0.013767 | 0.0 | 85.28 Neigh | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 3.91 Comm | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001281 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 51352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51352 -234.028 -234.028 12.043115 17.558455 4.8319844 13.738906 -234.028 0 51353 -234.028 -234.028 12.043115 17.558455 4.8319844 13.738906 -234.028 0 Loop time of 0.0184128 on 1 procs for 1 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.028000202 -234.028000202 -234.028000202 Force two-norm initial, final = 0.0512414 0.0512414 Force max component initial, final = 0.038618 0.038618 Final line search alpha, max atom move = 3.95121e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015205 | 0.015205 | 0.015205 | 0.0 | 82.58 Neigh | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 5.66 Comm | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.13 Other | | 0.001611 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 51353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51353 -234.03672 -234.03672 -1.5993972 36.914221 -2.3996036 -39.312808 -234.03672 0 51356 -234.03674 -234.03674 4.201926 5.3342469 -1.0419971 8.3135281 -234.03674 0 Loop time of 0.0250201 on 1 procs for 3 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.036722664 -234.036739514 -234.036739514 Force two-norm initial, final = 0.121269 0.0326681 Force max component initial, final = 0.0864645 0.0182871 Final line search alpha, max atom move = 8.34403e-06 1.52588e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019044 | 0.019044 | 0.019044 | 0.0 | 76.11 Neigh | 0.003016 | 0.003016 | 0.003016 | 0.0 | 12.05 Comm | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.13 Other | | 0.002128 | | | 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51356 -234.04996 -234.04996 -21.435901 24.968636 -13.185951 -76.090388 -234.04996 0 51391 -234.05072 -234.05072 3.1589238 3.5964702 2.5399043 3.3403969 -234.05072 0 Loop time of 0.0602691 on 1 procs for 35 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.049961612 -234.050721721 -234.050721721 Force two-norm initial, final = 0.189394 0.0140159 Force max component initial, final = 0.16735 0.00790836 Final line search alpha, max atom move = 6.10352e-05 4.82688e-07 Iterations, force evaluations = 35 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039134 | 0.039134 | 0.039134 | 0.0 | 64.93 Neigh | 0.014735 | 0.014735 | 0.014735 | 0.0 | 24.45 Comm | 0.0022976 | 0.0022976 | 0.0022976 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.004052 | | | 6.72 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 51391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51391 -234.06963 -234.06963 -36.373417 20.591166 -14.922484 -114.78893 -234.06963 0 51400 -234.07015 -234.07015 -56.297679 -25.874803 -43.574523 -99.443711 -234.07015 0 51406 -234.07022 -234.07022 17.312133 23.961527 14.63429 13.34058 -234.07022 0 Loop time of 0.0351429 on 1 procs for 15 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.069632368 -234.070219431 -234.070219431 Force two-norm initial, final = 0.265126 0.0712783 Force max component initial, final = 0.252437 0.052681 Final line search alpha, max atom move = 1.20889e-06 6.36857e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024019 | 0.024019 | 0.024019 | 0.0 | 68.35 Neigh | 0.0074356 | 0.0074356 | 0.0074356 | 0.0 | 21.16 Comm | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 3.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002408 | | | 6.85 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 51406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51406 -234.09403 -234.09403 -31.89977 38.802895 -6.8868289 -127.61538 -234.09403 0 51434 -234.09567 -234.09567 7.0151634 14.459671 6.5382176 0.047601882 -234.09567 0 Loop time of 0.059417 on 1 procs for 28 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.094030095 -234.095674765 -234.095674765 Force two-norm initial, final = 0.305271 0.0430083 Force max component initial, final = 0.280601 0.0317848 Final line search alpha, max atom move = 3.44801e-06 1.09594e-07 Iterations, force evaluations = 28 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041402 | 0.041402 | 0.041402 | 0.0 | 69.68 Neigh | 0.011879 | 0.011879 | 0.011879 | 0.0 | 19.99 Comm | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004055 | | | 6.82 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 51434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51434 -234.12453 -234.12453 -46.782526 33.440453 -17.651106 -156.13692 -234.12453 0 51462 -234.12641 -234.12641 11.156684 20.811045 1.2329114 11.426097 -234.12641 0 Loop time of 0.055793 on 1 procs for 28 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 = -234.124528475 -234.126410974 -234.126410974 Force two-norm initial, final = 0.360073 0.0558291 Force max component initial, final = 0.34326 0.0457364 Final line search alpha, max atom move = 3.33625e-06 1.52588e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038471 | 0.038471 | 0.038471 | 0.0 | 68.95 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 20.46 Comm | 0.0019977 | 0.0019977 | 0.0019977 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.10 Other | | 0.003851 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 33 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 : 51462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51462 -234.15765 -234.15765 -39.816679 47.93911 -23.265662 -144.12349 -234.15765 0 51500 -234.15954 -234.15954 -18.277544 -41.690537 -2.7636357 -10.378459 -234.15954 0 51522 -234.15989 -234.15989 0.65820218 2.8070612 -4.3352092 3.5027545 -234.15989 0 Loop time of 0.0948958 on 1 procs for 60 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.157650827 -234.159885539 -234.159885539 Force two-norm initial, final = 0.348853 0.0208909 Force max component initial, final = 0.316791 0.00952806 Final line search alpha, max atom move = 1.52588e-05 1.45387e-07 Iterations, force evaluations = 60 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062356 | 0.062356 | 0.062356 | 0.0 | 65.71 Neigh | 0.0227 | 0.0227 | 0.0227 | 0.0 | 23.92 Comm | 0.0035183 | 0.0035183 | 0.0035183 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.09 Other | | 0.006221 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 51522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51522 -234.19108 -234.19108 -44.706915 35.433063 -27.469062 -142.08475 -234.19108 0 51552 -234.19221 -234.19221 1.85435 1.7560108 4.5746992 -0.76765982 -234.19221 0 Loop time of 0.062202 on 1 procs for 30 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 = -234.191081179 -234.192211079 -234.192211079 Force two-norm initial, final = 0.335673 0.0156055 Force max component initial, final = 0.312263 0.0100532 Final line search alpha, max atom move = 3.03561e-05 3.05176e-07 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042045 | 0.042045 | 0.042045 | 0.0 | 67.59 Neigh | 0.013281 | 0.013281 | 0.013281 | 0.0 | 21.35 Comm | 0.0022335 | 0.0022335 | 0.0022335 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.10 Other | | 0.004583 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 51552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51552 -234.21888 -234.21888 -36.150372 29.280074 -15.354776 -122.37641 -234.21888 0 51565 -234.21965 -234.21965 20.327292 17.969987 15.105261 27.906628 -234.21965 0 Loop time of 0.031296 on 1 procs for 13 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218878066 -234.219653615 -234.219653615 Force two-norm initial, final = 0.285933 0.0833639 Force max component initial, final = 0.268913 0.0613353 Final line search alpha, max atom move = 1.67821e-06 1.02933e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023648 | 0.023648 | 0.023648 | 0.0 | 75.56 Neigh | 0.0041399 | 0.0041399 | 0.0041399 | 0.0 | 13.23 Comm | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002457 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 12 Dangerous builds = 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 : 51565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51565 -234.23873 -234.23873 -7.6131099 36.243976 0.21510947 -59.298415 -234.23873 0 51567 -234.23874 -234.23874 25.576504 31.241577 20.877232 24.610702 -234.23874 0 Loop time of 0.0188038 on 1 procs for 2 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238726549 -234.238744721 -234.238744721 Force two-norm initial, final = 0.160997 0.111062 Force max component initial, final = 0.130285 0.0686277 Final line search alpha, max atom move = 7.38407e-07 5.06752e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015647 | 0.015647 | 0.015647 | 0.0 | 83.21 Neigh | 0.000947 | 0.000947 | 0.000947 | 0.0 | 5.04 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001643 | | | 8.74 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: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 51567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51567 -234.24754 -234.24754 12.627313 41.233085 13.349454 -16.700601 -234.24754 0 51568 -234.24754 -234.24754 12.627313 41.233085 13.349454 -16.700601 -234.24754 0 Loop time of 0.0205431 on 1 procs for 1 steps with 116 atoms 116.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247543244 -234.247543244 -234.247543244 Force two-norm initial, final = 0.122189 0.122189 Force max component initial, final = 0.0905866 0.0905866 Final line search alpha, max atom move = 4.2111e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018017 | 0.018017 | 0.018017 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001945 | | | 9.47 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 51568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51568 -234.24529 -234.24529 16.97093 45.51715 14.117609 -8.7219699 -234.24529 0 51570 -234.24529 -234.24529 10.789761 37.362598 7.8081122 -12.801426 -234.24529 0 Loop time of 0.01789 on 1 procs for 2 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245285174 -234.245285567 -234.245285567 Force two-norm initial, final = 0.122505 0.107233 Force max component initial, final = 0.0999985 0.0820835 Final line search alpha, max atom move = 9.29467e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015818 | 0.015818 | 0.015818 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001576 | | | 8.81 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 51570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51570 -234.23196 -234.23196 31.629457 34.800699 16.012823 44.07485 -234.23196 0 51571 -234.23196 -234.23196 31.629457 34.800699 16.012823 44.07485 -234.23196 0 Loop time of 0.0191119 on 1 procs for 1 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.231961967 -234.231961967 -234.231961967 Force two-norm initial, final = 0.133039 0.133039 Force max component initial, final = 0.0968312 0.0968312 Final line search alpha, max atom move = 3.93953e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016029 | 0.016029 | 0.016029 | 0.0 | 83.87 Neigh | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 4.98 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.00158 | | | 8.27 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 51571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51571 -234.20825 -234.20825 65.549733 21.200122 29.79088 145.6582 -234.20825 0 51580 -234.20857 -234.20857 14.122183 34.926649 -1.0783799 8.5182796 -234.20857 0 Loop time of 0.0312009 on 1 procs for 9 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.208253535 -234.208568847 -234.208568847 Force two-norm initial, final = 0.332687 0.0805136 Force max component initial, final = 0.320007 0.0767584 Final line search alpha, max atom move = 1.79207e-06 1.37557e-07 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02101 | 0.02101 | 0.02101 | 0.0 | 67.34 Neigh | 0.0066946 | 0.0066946 | 0.0066946 | 0.0 | 21.46 Comm | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002233 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 51580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51580 -234.17661 -234.17661 56.616437 7.8209394 15.995152 146.03322 -234.17661 0 51596 -234.17741 -234.17741 26.484931 35.42795 11.038813 32.98803 -234.17741 0 Loop time of 0.0359571 on 1 procs for 16 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.176607447 -234.177409081 -234.177409081 Force two-norm initial, final = 0.329939 0.109521 Force max component initial, final = 0.32087 0.0778649 Final line search alpha, max atom move = 7.50827e-07 5.84631e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025555 | 0.025555 | 0.025555 | 0.0 | 71.07 Neigh | 0.0065393 | 0.0065393 | 0.0065393 | 0.0 | 18.19 Comm | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002589 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51596 -234.14033 -234.14033 74.920176 -1.0225554 30.049107 195.73398 -234.14033 0 51600 -234.14051 -234.14051 -35.394229 -66.706253 -106.7268 67.250364 -234.14051 0 51623 -234.14187 -234.14187 5.324123 7.1478341 3.4737946 5.3507403 -234.14187 0 Loop time of 0.0500829 on 1 procs for 27 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.14032772 -234.141869305 -234.141869305 Force two-norm initial, final = 0.443638 0.0226043 Force max component initial, final = 0.430112 0.015713 Final line search alpha, max atom move = 1.65525e-05 2.6009e-07 Iterations, force evaluations = 27 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032294 | 0.032294 | 0.032294 | 0.0 | 64.48 Neigh | 0.012559 | 0.012559 | 0.012559 | 0.0 | 25.08 Comm | 0.0019352 | 0.0019352 | 0.0019352 | 0.0 | 3.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003235 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 33 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 : 51623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51623 -234.10376 -234.10376 59.269453 -27.816012 23.776297 181.84807 -234.10376 0 51651 -234.10548 -234.10548 9.25754 9.3734643 -1.4108935 19.810049 -234.10548 0 Loop time of 0.063663 on 1 procs for 28 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.103760521 -234.105476249 -234.105476249 Force two-norm initial, final = 0.417576 0.0500962 Force max component initial, final = 0.399675 0.0435305 Final line search alpha, max atom move = 3.50531e-06 1.52588e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042209 | 0.042209 | 0.042209 | 0.0 | 66.30 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 22.51 Comm | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.09 Other | | 0.004704 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51651 -234.12163 -234.12163 -33.753639 -7.1476813 4.0455459 -98.158781 -234.12163 0 51664 -234.12208 -234.12208 8.3589463 13.531514 0.090236543 11.455089 -234.12208 0 Loop time of 0.0343561 on 1 procs for 13 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.121628624 -234.122081981 -234.122081981 Force two-norm initial, final = 0.222153 0.0431185 Force max component initial, final = 0.215772 0.0297411 Final line search alpha, max atom move = 5.13054e-06 1.52588e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02375 | 0.02375 | 0.02375 | 0.0 | 69.13 Neigh | 0.0070062 | 0.0070062 | 0.0070062 | 0.0 | 20.39 Comm | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002356 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51664 -234.0887 -234.0887 64.405427 -11.963579 24.505585 180.67428 -234.0887 0 51684 -234.08961 -234.08961 1.5759184 -0.10932776 0.89313985 3.9439432 -234.08961 0 Loop time of 0.043077 on 1 procs for 20 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.088697863 -234.089608946 -234.089608946 Force two-norm initial, final = 0.408489 0.013926 Force max component initial, final = 0.397111 0.00866663 Final line search alpha, max atom move = 6.10352e-05 5.28969e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028106 | 0.028106 | 0.028106 | 0.0 | 65.25 Neigh | 0.010399 | 0.010399 | 0.010399 | 0.0 | 24.14 Comm | 0.0016046 | 0.0016046 | 0.0016046 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.002924 | | | 6.79 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 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 : 51684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51684 -234.06043 -234.06043 57.831039 -18.709205 23.936488 168.26583 -234.06043 0 51700 -234.06188 -234.06188 -9.1667726 -0.37443015 -8.1806003 -18.945287 -234.06188 0 51743 -234.06241 -234.06241 4.7407244 6.0881441 5.3168803 2.8171488 -234.06241 0 Loop time of 0.083849 on 1 procs for 59 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 = -234.06043024 -234.062411011 -234.062411011 Force two-norm initial, final = 0.385463 0.0198426 Force max component initial, final = 0.369904 0.0133883 Final line search alpha, max atom move = 1.62864e-05 2.18047e-07 Iterations, force evaluations = 59 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057047 | 0.057047 | 0.057047 | 0.0 | 68.04 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 21.36 Comm | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 3.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.09 Other | | 0.005823 | | | 6.94 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 51743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51743 -234.04031 -234.04031 52.478309 -9.4906323 24.460666 142.46489 -234.04031 0 51786 -234.04147 -234.04147 22.081399 15.430888 30.630028 20.183282 -234.04147 0 Loop time of 0.0702929 on 1 procs for 43 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.040313613 -234.041465583 -234.041465583 Force two-norm initial, final = 0.325814 0.087781 Force max component initial, final = 0.313243 0.0673601 Final line search alpha, max atom move = 1.34134e-06 9.03531e-08 Iterations, force evaluations = 43 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047701 | 0.047701 | 0.047701 | 0.0 | 67.86 Neigh | 0.015345 | 0.015345 | 0.015345 | 0.0 | 21.83 Comm | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.08 Other | | 0.004685 | | | 6.66 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 51786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51786 -234.02618 -234.02618 56.846709 -0.99182886 44.725896 126.80606 -234.02618 0 51800 -234.02664 -234.02664 30.869699 83.011758 -14.452291 24.049629 -234.02664 0 51806 -234.02668 -234.02668 5.3809653 7.2053756 8.3450178 0.59250237 -234.02668 0 Loop time of 0.0471931 on 1 procs for 20 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.026175501 -234.02667879 -234.02667879 Force two-norm initial, final = 0.299794 0.0279222 Force max component initial, final = 0.278848 0.0183529 Final line search alpha, max atom move = 8.57193e-06 1.5732e-07 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032149 | 0.032149 | 0.032149 | 0.0 | 68.12 Neigh | 0.0098305 | 0.0098305 | 0.0098305 | 0.0 | 20.83 Comm | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 3.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.003456 | | | 7.32 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 22 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 : 51806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51806 -234.0171 -234.0171 27.12117 -8.8353535 17.373461 72.825403 -234.0171 0 51857 -234.01789 -234.01789 -0.83794856 -5.0316721 -1.1303815 3.6482079 -234.01789 0 Loop time of 0.086508 on 1 procs for 51 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.01710391 -234.01789239 -234.01789239 Force two-norm initial, final = 0.170901 0.0235208 Force max component initial, final = 0.160167 0.0110678 Final line search alpha, max atom move = 1.37866e-05 1.52588e-07 Iterations, force evaluations = 51 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056019 | 0.056019 | 0.056019 | 0.0 | 64.76 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 24.99 Comm | 0.0031726 | 0.0031726 | 0.0031726 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005633 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 53 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 : 51857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51857 -234.01332 -234.01332 9.4356787 -16.625405 3.4264538 41.505987 -234.01332 0 51868 -234.01339 -234.01339 8.1404357 17.431247 -2.3242583 9.3143187 -234.01339 0 Loop time of 0.0256019 on 1 procs for 11 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013323095 -234.01338514 -234.01338514 Force two-norm initial, final = 0.100176 0.0448998 Force max component initial, final = 0.0912945 0.0383462 Final line search alpha, max atom move = 3.97922e-06 1.52588e-07 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020342 | 0.020342 | 0.020342 | 0.0 | 79.46 Neigh | 0.002635 | 0.002635 | 0.002635 | 0.0 | 10.29 Comm | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.12 Other | | 0.001836 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 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 : 51868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51868 -234.0127 -234.0127 12.448533 16.160596 -1.0756677 22.260671 -234.0127 0 51869 -234.0127 -234.0127 12.448533 16.160596 -1.0756677 22.260671 -234.0127 0 Loop time of 0.0127521 on 1 procs for 1 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.012700744 -234.012700744 -234.012700744 Force two-norm initial, final = 0.0617387 0.0617387 Force max component initial, final = 0.0489638 0.0489638 Final line search alpha, max atom move = 3.11634e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010873 | 0.010873 | 0.010873 | 0.0 | 85.27 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 5.06 Comm | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.12 Other | | 0.0008724 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51869 -234.0157 -234.0157 11.702203 26.603056 -2.9191602 11.422713 -234.0157 0 51871 -234.0157 -234.0157 1.9784565 14.726008 -10.632184 1.8415455 -234.0157 0 Loop time of 0.01723 on 1 procs for 2 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.015703553 -234.015703789 -234.015703789 Force two-norm initial, final = 0.0647448 0.0413262 Force max component initial, final = 0.0585152 0.032391 Final line search alpha, max atom move = 4.71081e-06 1.52588e-07 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015339 | 0.015339 | 0.015339 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001424 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 51871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51871 -234.02263 -234.02263 -6.0533546 33.561885 -16.059735 -35.662214 -234.02263 0 51873 -234.02265 -234.02265 19.374374 26.339473 12.950724 18.832924 -234.02265 0 Loop time of 0.01389 on 1 procs for 2 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.022632648 -234.022649975 -234.022649975 Force two-norm initial, final = 0.115179 0.0793033 Force max component initial, final = 0.0784431 0.0579271 Final line search alpha, max atom move = 1.68557e-06 9.76399e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011813 | 0.011813 | 0.011813 | 0.0 | 85.05 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 5.05 Comm | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.10 Other | | 0.000994 | | | 7.16 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 51873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51873 -234.03392 -234.03392 0.27286248 47.674015 3.0456009 -49.901028 -234.03392 0 51896 -234.0344 -234.0344 2.2279671 1.4080713 3.1343763 2.1414536 -234.0344 0 Loop time of 0.046124 on 1 procs for 23 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.033917897 -234.034402917 -234.034402917 Force two-norm initial, final = 0.16035 0.0135468 Force max component initial, final = 0.109757 0.006894 Final line search alpha, max atom move = 6.10352e-05 4.20776e-07 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0338 | 0.0338 | 0.0338 | 0.0 | 73.28 Neigh | 0.0068014 | 0.0068014 | 0.0068014 | 0.0 | 14.75 Comm | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003961 | | | 8.59 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 51896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51896 -234.05095 -234.05095 -31.00488 20.263749 -11.725842 -101.55255 -234.05095 0 51900 -234.05103 -234.05103 -106.04224 -138.69551 -79.494292 -99.936916 -234.05103 0 51921 -234.05156 -234.05156 14.06382 16.714367 6.2236654 19.253428 -234.05156 0 Loop time of 0.0531011 on 1 procs for 25 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.050948182 -234.051555456 -234.051555456 Force two-norm initial, final = 0.235732 0.0594062 Force max component initial, final = 0.223354 0.0423507 Final line search alpha, max atom move = 2.25697e-06 9.55841e-08 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036012 | 0.036012 | 0.036012 | 0.0 | 67.82 Neigh | 0.011187 | 0.011187 | 0.011187 | 0.0 | 21.07 Comm | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 3.58 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003937 | | | 7.41 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 51921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51921 -234.07374 -234.07374 -31.877633 32.262819 -13.112666 -114.78305 -234.07374 0 51932 -234.07448 -234.07448 17.191126 6.543404 15.833233 29.19674 -234.07448 0 Loop time of 0.0331261 on 1 procs for 11 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.073736812 -234.074477688 -234.074477688 Force two-norm initial, final = 0.270312 0.0783488 Force max component initial, final = 0.252416 0.0642173 Final line search alpha, max atom move = 1.66486e-06 1.06913e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023582 | 0.023582 | 0.023582 | 0.0 | 71.19 Neigh | 0.0058877 | 0.0058877 | 0.0058877 | 0.0 | 17.77 Comm | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.0025 | | | 7.55 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 51932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51932 -234.10135 -234.10135 -36.036773 21.785155 -6.3233176 -123.57216 -234.10135 0 51971 -234.10363 -234.10363 0.94331482 -0.73335157 -0.3961088 3.9594048 -234.10363 0 Loop time of 0.0688519 on 1 procs for 39 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.101348088 -234.103632808 -234.103632808 Force two-norm initial, final = 0.2879 0.0156342 Force max component initial, final = 0.271703 0.00870688 Final line search alpha, max atom move = 3.05176e-05 2.65713e-07 Iterations, force evaluations = 39 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045138 | 0.045138 | 0.045138 | 0.0 | 65.56 Neigh | 0.016179 | 0.016179 | 0.016179 | 0.0 | 23.50 Comm | 0.0030055 | 0.0030055 | 0.0030055 | 0.0 | 4.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.004469 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 51971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51971 -234.13484 -234.13484 -53.360399 21.941805 -23.760905 -158.2621 -234.13484 0 52000 -234.13646 -234.13646 -43.185719 -21.713279 -56.839565 -51.004312 -234.13646 0 52004 -234.13648 -234.13648 2.7298804 2.1231169 6.1758251 -0.10930076 -234.13648 0 Loop time of 0.0654521 on 1 procs for 33 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.134838177 -234.136475182 -234.136475182 Force two-norm initial, final = 0.363012 0.028219 Force max component initial, final = 0.347923 0.0135749 Final line search alpha, max atom move = 1.12405e-05 1.52588e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043511 | 0.043511 | 0.043511 | 0.0 | 66.48 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 22.91 Comm | 0.0023682 | 0.0023682 | 0.0023682 | 0.0 | 3.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.07 Other | | 0.004509 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 30 Dangerous builds = 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 : 52004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52004 -234.16911 -234.16911 -47.260938 32.625998 -16.402872 -158.00594 -234.16911 0 52072 -234.17095 -234.17095 1.3097464 2.0812866 0.10651578 1.7414369 -234.17095 0 Loop time of 0.106802 on 1 procs for 68 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.169110192 -234.170954492 -234.170954492 Force two-norm initial, final = 0.363776 0.0156205 Force max component initial, final = 0.347296 0.00457288 Final line search alpha, max atom move = 3.05176e-05 1.39553e-07 Iterations, force evaluations = 68 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076246 | 0.076246 | 0.076246 | 0.0 | 71.39 Neigh | 0.019399 | 0.019399 | 0.019399 | 0.0 | 18.16 Comm | 0.0036826 | 0.0036826 | 0.0036826 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.08 Other | | 0.007385 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 51 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 : 52072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52072 -234.20152 -234.20152 -43.017243 32.225999 -20.265003 -141.01272 -234.20152 0 52087 -234.20237 -234.20237 27.959422 32.852639 41.563592 9.462035 -234.20237 0 Loop time of 0.0418451 on 1 procs for 15 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.201524088 -234.202366273 -234.202366273 Force two-norm initial, final = 0.328567 0.119642 Force max component initial, final = 0.309897 0.0913338 Final line search alpha, max atom move = 6.63124e-07 6.05657e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030058 | 0.030058 | 0.030058 | 0.0 | 71.83 Neigh | 0.0072038 | 0.0072038 | 0.0072038 | 0.0 | 17.22 Comm | 0.00138 | 0.00138 | 0.00138 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.003168 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 52087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52087 -234.22678 -234.22678 -8.9124501 53.60627 24.813824 -105.15744 -234.22678 0 52089 -234.22684 -234.22684 28.844334 35.068592 25.532636 25.931773 -234.22684 0 Loop time of 0.0224891 on 1 procs for 2 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226781078 -234.226838235 -234.226838235 Force two-norm initial, final = 0.271943 0.12657 Force max component initial, final = 0.231057 0.0770345 Final line search alpha, max atom move = 3.88066e-07 2.98945e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018821 | 0.018821 | 0.018821 | 0.0 | 83.69 Neigh | 0.001034 | 0.001034 | 0.001034 | 0.0 | 4.60 Comm | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001962 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 52089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52089 -234.24193 -234.24193 3.6427554 44.868519 14.383081 -48.323334 -234.24193 0 52100 -234.24382 -234.24382 -136.89419 -169.46044 -112.73399 -128.48814 -234.24382 0 52125 -234.24453 -234.24453 4.6254046 3.7935381 3.2924149 6.7902608 -234.24453 0 Loop time of 0.0689981 on 1 procs for 36 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241926499 -234.244528272 -234.244528272 Force two-norm initial, final = 0.175438 0.0226166 Force max component initial, final = 0.106169 0.0149207 Final line search alpha, max atom move = 1.52588e-05 2.27672e-07 Iterations, force evaluations = 36 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046821 | 0.046821 | 0.046821 | 0.0 | 67.86 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 21.55 Comm | 0.0024545 | 0.0024545 | 0.0024545 | 0.0 | 3.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.004774 | | | 6.92 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 35 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 : 52125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52125 -234.24969 -234.24969 -5.8759258 7.2181706 -0.71025943 -24.135689 -234.24969 0 52127 -234.2497 -234.2497 12.221226 17.068141 13.055943 6.5395927 -234.2497 0 Loop time of 0.0138381 on 1 procs for 2 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249694755 -234.249698681 -234.249698681 Force two-norm initial, final = 0.0588638 0.0532325 Force max component initial, final = 0.0530255 0.0374961 Final line search alpha, max atom move = 3.07578e-06 1.1533e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011767 | 0.011767 | 0.011767 | 0.0 | 85.03 Neigh | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 4.86 Comm | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.13 Other | | 0.001011 | | | 7.31 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 52127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52127 -234.24302 -234.24302 19.696233 13.852284 17.413268 27.823148 -234.24302 0 52128 -234.24302 -234.24302 19.696233 13.852284 17.413268 27.823148 -234.24302 0 Loop time of 0.0162649 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243015115 -234.243015115 -234.243015115 Force two-norm initial, final = 0.0792879 0.0792879 Force max component initial, final = 0.0611243 0.0611243 Final line search alpha, max atom move = 1.24818e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013806 | 0.013806 | 0.013806 | 0.0 | 84.88 Neigh | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 4.05 Comm | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001299 | | | 7.99 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 52128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52128 -234.22486 -234.22486 43.362281 1.8697434 28.864426 99.352675 -234.22486 0 52139 -234.22516 -234.22516 2.2358222 3.1605176 5.1827999 -1.6358507 -234.22516 0 Loop time of 0.0269079 on 1 procs for 11 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.224859897 -234.225157899 -234.225157899 Force two-norm initial, final = 0.231153 0.0217999 Force max component initial, final = 0.218267 0.011387 Final line search alpha, max atom move = 1.42255e-05 1.61986e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019169 | 0.019169 | 0.019169 | 0.0 | 71.24 Neigh | 0.0050292 | 0.0050292 | 0.0050292 | 0.0 | 18.69 Comm | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.07 Other | | 0.001768 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 52139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52139 -234.19756 -234.19756 37.692377 -20.447285 21.631453 111.89296 -234.19756 0 52151 -234.19815 -234.19815 4.5197185 -0.70290472 -0.78926247 15.051323 -234.19815 0 Loop time of 0.0308449 on 1 procs for 12 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.197558335 -234.198151544 -234.198151544 Force two-norm initial, final = 0.260398 0.041764 Force max component initial, final = 0.245841 0.0330651 Final line search alpha, max atom move = 5.66604e-06 1.87348e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022702 | 0.022702 | 0.022702 | 0.0 | 73.60 Neigh | 0.0048478 | 0.0048478 | 0.0048478 | 0.0 | 15.72 Comm | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002239 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52151 -234.16392 -234.16392 47.7217 -35.321957 18.599212 159.88784 -234.16392 0 52161 -234.16485 -234.16485 -20.219327 -10.152506 -24.806029 -25.699446 -234.16485 0 Loop time of 0.0277638 on 1 procs for 10 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.163915764 -234.164847342 -234.164847342 Force two-norm initial, final = 0.368239 0.0886712 Force max component initial, final = 0.351324 0.0564563 Final line search alpha, max atom move = 1.5931e-06 8.99407e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020458 | 0.020458 | 0.020458 | 0.0 | 73.68 Neigh | 0.0044496 | 0.0044496 | 0.0044496 | 0.0 | 16.03 Comm | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.001922 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 10 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 : 52161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52161 -234.12743 -234.12743 29.68766 -48.207049 -3.4258648 140.69589 -234.12743 0 52200 -234.12937 -234.12937 -40.323488 -53.011973 -32.726715 -35.231775 -234.12937 0 52208 -234.12941 -234.12941 1.9908883 -5.5683297 7.3369083 4.2040864 -234.12941 0 Loop time of 0.0814359 on 1 procs for 47 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.127428654 -234.129405408 -234.129405408 Force two-norm initial, final = 0.335372 0.0238171 Force max component initial, final = 0.309209 0.0161267 Final line search alpha, max atom move = 1.39634e-05 2.25183e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054136 | 0.054136 | 0.054136 | 0.0 | 66.48 Neigh | 0.018776 | 0.018776 | 0.018776 | 0.0 | 23.06 Comm | 0.0028272 | 0.0028272 | 0.0028272 | 0.0 | 3.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Other | | 0.005605 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52208 -234.0926 -234.0926 57.833627 -37.03288 29.731959 180.8018 -234.0926 0 52253 -234.09463 -234.09463 3.1665769 -0.77871745 5.8808663 4.3975819 -234.09463 0 Loop time of 0.0712051 on 1 procs for 45 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.092603216 -234.094626281 -234.094626281 Force two-norm initial, final = 0.420935 0.0185744 Force max component initial, final = 0.397389 0.0129278 Final line search alpha, max atom move = 2.36061e-05 3.05176e-07 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049494 | 0.049494 | 0.049494 | 0.0 | 69.51 Neigh | 0.014316 | 0.014316 | 0.014316 | 0.0 | 20.11 Comm | 0.0024583 | 0.0024583 | 0.0024583 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.10 Other | | 0.004868 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52253 -234.06223 -234.06223 61.2171 -21.654164 28.177101 177.12836 -234.06223 0 52282 -234.06379 -234.06379 9.3959634 10.937037 7.3620885 9.8887649 -234.06379 0 Loop time of 0.0521791 on 1 procs for 29 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.062232076 -234.063787308 -234.063787308 Force two-norm initial, final = 0.407051 0.0395181 Force max component initial, final = 0.389385 0.0240521 Final line search alpha, max atom move = 4.09811e-06 9.85681e-08 Iterations, force evaluations = 29 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033575 | 0.033575 | 0.033575 | 0.0 | 64.35 Neigh | 0.013272 | 0.013272 | 0.013272 | 0.0 | 25.44 Comm | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.08 Other | | 0.003361 | | | 6.44 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 32 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 : 52282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52282 -234.03756 -234.03756 62.477975 -5.2971198 27.586714 165.14433 -234.03756 0 52300 -234.03879 -234.03879 6.1932862 -1.7183389 8.6280968 11.670101 -234.03879 0 52319 -234.03924 -234.03924 8.0317734 7.2879851 5.4501592 11.357176 -234.03924 0 Loop time of 0.0751462 on 1 procs for 37 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.037562012 -234.03924492 -234.03924492 Force two-norm initial, final = 0.377422 0.0358772 Force max component initial, final = 0.363103 0.024968 Final line search alpha, max atom move = 7.93845e-06 1.98207e-07 Iterations, force evaluations = 37 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046559 | 0.046559 | 0.046559 | 0.0 | 61.96 Neigh | 0.020542 | 0.020542 | 0.020542 | 0.0 | 27.34 Comm | 0.0029464 | 0.0029464 | 0.0029464 | 0.0 | 3.92 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005018 | | | 6.68 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 44 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 : 52319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52319 -234.02042 -234.02042 48.631361 -9.3870656 21.677382 133.60376 -234.02042 0 52344 -234.02102 -234.02102 7.6588969 2.756257 14.718134 5.5022999 -234.02102 0 Loop time of 0.0463572 on 1 procs for 25 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.020415941 -234.021017473 -234.021017473 Force two-norm initial, final = 0.302045 0.0383275 Force max component initial, final = 0.293812 0.0323729 Final line search alpha, max atom move = 4.32163e-06 1.39904e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032727 | 0.032727 | 0.032727 | 0.0 | 70.60 Neigh | 0.0086815 | 0.0086815 | 0.0086815 | 0.0 | 18.73 Comm | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003328 | | | 7.18 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52344 -234.00831 -234.00831 34.535283 -15.516545 26.315971 92.806423 -234.00831 0 52370 -234.00885 -234.00885 16.527589 8.7405925 22.036038 18.806137 -234.00885 0 Loop time of 0.0482731 on 1 procs for 26 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.008307324 -234.00884539 -234.00884539 Force two-norm initial, final = 0.218052 0.0685129 Force max component initial, final = 0.20412 0.0484697 Final line search alpha, max atom move = 1.27195e-06 6.1651e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033002 | 0.033002 | 0.033002 | 0.0 | 68.36 Neigh | 0.010147 | 0.010147 | 0.010147 | 0.0 | 21.02 Comm | 0.001739 | 0.001739 | 0.001739 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.003346 | | | 6.93 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 52370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52370 -234.00154 -234.00154 30.965077 -7.3990219 29.009886 71.284366 -234.00154 0 52379 -234.00174 -234.00174 24.163967 33.668402 21.934425 16.889074 -234.00174 0 Loop time of 0.0259328 on 1 procs for 9 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.001537351 -234.001737032 -234.001737032 Force two-norm initial, final = 0.171589 0.098528 Force max component initial, final = 0.156795 0.0740697 Final line search alpha, max atom move = 9.33325e-07 6.91311e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019245 | 0.019245 | 0.019245 | 0.0 | 74.21 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 15.19 Comm | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001879 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 10 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 : 52379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52379 -233.99898 -233.99898 30.458118 26.006606 24.899929 40.46782 -233.99898 0 52380 -233.99898 -233.99898 30.458118 26.006606 24.899929 40.46782 -233.99898 0 Loop time of 0.016943 on 1 procs for 1 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.99897946 -233.99897946 -233.99897946 Force two-norm initial, final = 0.120575 0.120575 Force max component initial, final = 0.0890153 0.0890153 Final line search alpha, max atom move = 8.57088e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014402 | 0.014402 | 0.014402 | 0.0 | 85.00 Neigh | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 3.77 Comm | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001398 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 52380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52380 -234.00025 -234.00025 32.03659 31.145433 24.342567 40.621769 -234.00025 0 52381 -234.00025 -234.00025 32.03659 31.145433 24.342567 40.621769 -234.00025 0 Loop time of 0.0149961 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.000249458 -234.000249458 -234.000249458 Force two-norm initial, final = 0.126163 0.126163 Force max component initial, final = 0.0893539 0.0893539 Final line search alpha, max atom move = 4.2692e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012779 | 0.012779 | 0.012779 | 0.0 | 85.22 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 4.30 Comm | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.00115 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 52381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52381 -234.00558 -234.00558 28.084199 47.794959 20.177373 16.280265 -234.00558 0 52382 -234.00558 -234.00558 28.084199 47.794959 20.177373 16.280265 -234.00558 0 Loop time of 0.0155902 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.005579431 -234.005579431 -234.005579431 Force two-norm initial, final = 0.122555 0.122555 Force max component initial, final = 0.105132 0.105132 Final line search alpha, max atom move = 7.25693e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013902 | 0.013902 | 0.013902 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001285 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 52382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52382 -234.01522 -234.01522 14.6932 70.073119 11.736023 -37.729543 -234.01522 0 52400 -234.01569 -234.01569 8.4948145 6.3296719 6.4995152 12.655256 -234.01569 0 52427 -234.01591 -234.01591 0.50614841 -0.33838185 0.85394858 1.0028785 -234.01591 0 Loop time of 0.083822 on 1 procs for 45 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 = -234.01522114 -234.015907289 -234.015907289 Force two-norm initial, final = 0.183593 0.00949206 Force max component initial, final = 0.154137 0.00220631 Final line search alpha, max atom move = 0.00012207 2.69325e-07 Iterations, force evaluations = 45 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057229 | 0.057229 | 0.057229 | 0.0 | 68.27 Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 20.72 Comm | 0.0030634 | 0.0030634 | 0.0030634 | 0.0 | 3.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.09 Other | | 0.006054 | | | 7.22 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 42 Dangerous builds = 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 : 52427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52427 -234.03059 -234.03059 -26.570989 20.915903 -12.242432 -88.386439 -234.03059 0 52438 -234.03091 -234.03091 5.3589686 -4.3867461 7.3491949 13.114457 -234.03091 0 Loop time of 0.0269678 on 1 procs for 11 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.03058844 -234.030907477 -234.030907477 Force two-norm initial, final = 0.205765 0.0370641 Force max component initial, final = 0.19442 0.0288513 Final line search alpha, max atom move = 9.33261e-06 2.69258e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019189 | 0.019189 | 0.019189 | 0.0 | 71.15 Neigh | 0.0049798 | 0.0049798 | 0.0049798 | 0.0 | 18.47 Comm | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.001837 | | | 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 15 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 : 52438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52438 -234.0508 -234.0508 -35.354777 12.699283 -9.9337591 -108.82985 -234.0508 0 52460 -234.05179 -234.05179 6.659662 4.6631846 6.3261197 8.9896818 -234.05179 0 Loop time of 0.043216 on 1 procs for 22 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.050799892 -234.051794119 -234.051794119 Force two-norm initial, final = 0.24999 0.0297248 Force max component initial, final = 0.239365 0.0197743 Final line search alpha, max atom move = 1.00669e-05 1.99067e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027789 | 0.027789 | 0.027789 | 0.0 | 64.30 Neigh | 0.011024 | 0.011024 | 0.011024 | 0.0 | 25.51 Comm | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002731 | | | 6.32 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 52460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52460 -234.07735 -234.07735 -45.035676 19.276107 -14.051316 -140.33182 -234.07735 0 52483 -234.07847 -234.07847 23.976566 26.845828 -3.3388624 48.422733 -234.07847 0 Loop time of 0.0444 on 1 procs for 23 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 = -234.077346968 -234.078472617 -234.078472617 Force two-norm initial, final = 0.321506 0.123775 Force max component initial, final = 0.308605 0.10651 Final line search alpha, max atom move = 4.97937e-07 5.30352e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031138 | 0.031138 | 0.031138 | 0.0 | 70.13 Neigh | 0.0085788 | 0.0085788 | 0.0085788 | 0.0 | 19.32 Comm | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.003079 | | | 6.94 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 52483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52483 -234.10845 -234.10845 -32.039558 44.374047 -25.063535 -115.42918 -234.10845 0 52500 -234.11005 -234.11005 13.01195 -33.006937 17.251222 54.791566 -234.11005 0 52512 -234.11044 -234.11044 11.719482 10.062741 12.571905 12.523799 -234.11044 0 Loop time of 0.054445 on 1 procs for 29 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.108454925 -234.110435563 -234.110435563 Force two-norm initial, final = 0.288882 0.0497824 Force max component initial, final = 0.253788 0.0276395 Final line search alpha, max atom move = 2.66379e-06 7.36258e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036139 | 0.036139 | 0.036139 | 0.0 | 66.38 Neigh | 0.012563 | 0.012563 | 0.012563 | 0.0 | 23.07 Comm | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 3.75 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003623 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 52512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52512 -234.14288 -234.14288 -42.076599 35.101547 -8.6882742 -152.64307 -234.14288 0 52581 -234.14566 -234.14566 1.3156857 2.5724839 -4.4128313 5.7874044 -234.14566 0 Loop time of 0.109873 on 1 procs for 69 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.142879634 -234.145659702 -234.145659702 Force two-norm initial, final = 0.35715 0.0233823 Force max component initial, final = 0.335557 0.0127253 Final line search alpha, max atom move = 1.39174e-05 1.77102e-07 Iterations, force evaluations = 69 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069953 | 0.069953 | 0.069953 | 0.0 | 63.67 Neigh | 0.028665 | 0.028665 | 0.028665 | 0.0 | 26.09 Comm | 0.0040777 | 0.0040777 | 0.0040777 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.10 Other | | 0.00707 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52581 -234.17855 -234.17855 -48.195363 32.538459 -24.141778 -152.98277 -234.17855 0 52600 -234.17981 -234.17981 6.1320173 3.366296 3.4892767 11.540479 -234.17981 0 52616 -234.18015 -234.18015 4.0935906 9.3103767 3.6905876 -0.72019261 -234.18015 0 Loop time of 0.062392 on 1 procs for 35 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.178553053 -234.180148985 -234.180148985 Force two-norm initial, final = 0.357221 0.0335663 Force max component initial, final = 0.33625 0.0204559 Final line search alpha, max atom move = 8.77147e-06 1.79428e-07 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044366 | 0.044366 | 0.044366 | 0.0 | 71.11 Neigh | 0.01121 | 0.01121 | 0.01121 | 0.0 | 17.97 Comm | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 3.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.10 Other | | 0.004499 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52616 -234.20924 -234.20924 -40.509042 32.833935 -13.629124 -140.73194 -234.20924 0 52637 -234.21052 -234.21052 10.144704 13.644106 8.7238816 8.0661247 -234.21052 0 Loop time of 0.041574 on 1 procs for 21 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209237446 -234.210516409 -234.210516409 Force two-norm initial, final = 0.329536 0.0432178 Force max component initial, final = 0.309275 0.0299734 Final line search alpha, max atom move = 3.26965e-06 9.80025e-08 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028059 | 0.028059 | 0.028059 | 0.0 | 67.49 Neigh | 0.0085623 | 0.0085623 | 0.0085623 | 0.0 | 20.60 Comm | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 4.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.002864 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 52637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52637 -234.23287 -234.23287 -27.839187 25.566178 -5.3218357 -103.7619 -234.23287 0 52653 -234.23344 -234.23344 10.170302 4.8496282 20.893823 4.7674553 -234.23344 0 Loop time of 0.0341289 on 1 procs for 16 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.232874367 -234.233435449 -234.233435449 Force two-norm initial, final = 0.241432 0.0529566 Force max component initial, final = 0.227996 0.0459075 Final line search alpha, max atom move = 2.23534e-06 1.02619e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022974 | 0.022974 | 0.022974 | 0.0 | 67.32 Neigh | 0.0076718 | 0.0076718 | 0.0076718 | 0.0 | 22.48 Comm | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002245 | | | 6.58 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 18 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 : 52653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52653 -234.24617 -234.24617 -15.755514 6.3692077 12.575046 -66.210796 -234.24617 0 52676 -234.24708 -234.24708 5.416676 0.6168101 2.9763564 12.656862 -234.24708 0 Loop time of 0.05392 on 1 procs for 23 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246167036 -234.247083437 -234.247083437 Force two-norm initial, final = 0.154596 0.0363937 Force max component initial, final = 0.145471 0.0278121 Final line search alpha, max atom move = 5.48639e-06 1.52588e-07 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031731 | 0.031731 | 0.031731 | 0.0 | 58.85 Neigh | 0.016679 | 0.016679 | 0.016679 | 0.0 | 30.93 Comm | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003324 | | | 6.16 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 38 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 : 52676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52676 -234.24875 -234.24875 -4.4034997 -5.0458995 2.3655098 -10.530109 -234.24875 0 52684 -234.24889 -234.24889 -9.734598 -14.744185 -5.9044518 -8.5551568 -234.24889 0 Loop time of 0.0255039 on 1 procs for 8 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248751372 -234.248889262 -234.248889262 Force two-norm initial, final = 0.0341393 0.0430588 Force max component initial, final = 0.023134 0.0323917 Final line search alpha, max atom move = 8.80979e-06 2.85364e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020731 | 0.020731 | 0.020731 | 0.0 | 81.29 Neigh | 0.001668 | 0.001668 | 0.001668 | 0.0 | 6.54 Comm | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.14 Other | | 0.00222 | | | 8.71 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 52684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52684 -234.2386 -234.2386 -1.4103833 -27.361834 1.7509185 21.379765 -234.2386 0 52700 -234.23886 -234.23886 -0.50372068 3.2659193 -4.4509902 -0.32609119 -234.23886 0 52702 -234.23886 -234.23886 9.3288807 1.0720536 18.440047 8.4745416 -234.23886 0 Loop time of 0.0365529 on 1 procs for 18 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 = -234.238597262 -234.238862777 -234.238862777 Force two-norm initial, final = 0.0820787 0.0492008 Force max component initial, final = 0.0601128 0.0405116 Final line search alpha, max atom move = 2.45256e-06 9.93573e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026916 | 0.026916 | 0.026916 | 0.0 | 73.64 Neigh | 0.0057039 | 0.0057039 | 0.0057039 | 0.0 | 15.60 Comm | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 3.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002677 | | | 7.32 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 52702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52702 -234.2176 -234.2176 33.409891 -20.690342 33.158967 87.761047 -234.2176 0 52713 -234.21809 -234.21809 4.6989494 8.4042462 5.3577498 0.3348523 -234.21809 0 Loop time of 0.0287941 on 1 procs for 11 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21759505 -234.21808949 -234.21808949 Force two-norm initial, final = 0.218764 0.0284512 Force max component initial, final = 0.192803 0.0184687 Final line search alpha, max atom move = 7.69874e-06 1.42186e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020034 | 0.020034 | 0.020034 | 0.0 | 69.58 Neigh | 0.0057938 | 0.0057938 | 0.0057938 | 0.0 | 20.12 Comm | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.05 Other | | 0.001956 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 14 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 : 52713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52713 -234.18839 -234.18839 40.071226 -23.936761 24.935714 119.21473 -234.18839 0 52736 -234.1893 -234.1893 7.5472331 12.911186 7.4186845 2.311829 -234.1893 0 Loop time of 0.051331 on 1 procs for 23 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.188391938 -234.189297492 -234.189297492 Force two-norm initial, final = 0.279147 0.0348256 Force max component initial, final = 0.261924 0.0283763 Final line search alpha, max atom move = 5.10405e-06 1.44834e-07 Iterations, force evaluations = 23 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033879 | 0.033879 | 0.033879 | 0.0 | 66.00 Neigh | 0.011768 | 0.011768 | 0.011768 | 0.0 | 22.93 Comm | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003737 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 52736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52736 -234.15438 -234.15438 51.574172 -26.024121 30.159685 150.58695 -234.15438 0 52773 -234.15556 -234.15556 1.1365064 -0.69224807 1.5423362 2.5594312 -234.15556 0 Loop time of 0.0602522 on 1 procs for 37 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.154378945 -234.155560842 -234.155560842 Force two-norm initial, final = 0.34993 0.010357 Force max component initial, final = 0.330883 0.00562271 Final line search alpha, max atom move = 6.10352e-05 3.43183e-07 Iterations, force evaluations = 37 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040808 | 0.040808 | 0.040808 | 0.0 | 67.73 Neigh | 0.013279 | 0.013279 | 0.013279 | 0.0 | 22.04 Comm | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003996 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 52773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52773 -234.11897 -234.11897 52.786404 -37.366002 26.013524 169.71169 -234.11897 0 52800 -234.12062 -234.12062 -2.1266773 3.953948 -8.1140142 -2.2199657 -234.12062 0 52813 -234.12071 -234.12071 3.771139 8.7311844 -10.219953 12.802185 -234.12071 0 Loop time of 0.0697401 on 1 procs for 40 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.118969059 -234.120710166 -234.120710166 Force two-norm initial, final = 0.396109 0.0419663 Force max component initial, final = 0.372958 0.0281287 Final line search alpha, max atom move = 5.61786e-06 1.58023e-07 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047624 | 0.047624 | 0.047624 | 0.0 | 68.29 Neigh | 0.014743 | 0.014743 | 0.014743 | 0.0 | 21.14 Comm | 0.0024853 | 0.0024853 | 0.0024853 | 0.0 | 3.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.09 Other | | 0.004803 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 52813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52813 -234.13756 -234.13756 -42.529574 -8.278078 -8.2630838 -111.04756 -234.13756 0 52829 -234.13839 -234.13839 2.3105874 1.5849405 -3.5920994 8.9389211 -234.13839 0 Loop time of 0.0413671 on 1 procs for 16 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.137557617 -234.138391727 -234.138391727 Force two-norm initial, final = 0.253721 0.0280729 Force max component initial, final = 0.244078 0.0196499 Final line search alpha, max atom move = 8.57207e-06 1.68441e-07 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02715 | 0.02715 | 0.02715 | 0.0 | 65.63 Neigh | 0.0098066 | 0.0098066 | 0.0098066 | 0.0 | 23.71 Comm | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.002861 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 52829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52829 -234.1062 -234.1062 57.20145 -26.003889 25.117149 172.49109 -234.1062 0 52848 -234.10747 -234.10747 6.2510932 16.161201 -7.9739954 10.566074 -234.10747 0 Loop time of 0.04123 on 1 procs for 19 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.106199192 -234.107466934 -234.107466934 Force two-norm initial, final = 0.397704 0.047339 Force max component initial, final = 0.379073 0.0355312 Final line search alpha, max atom move = 4.29447e-06 1.52588e-07 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027143 | 0.027143 | 0.027143 | 0.0 | 65.83 Neigh | 0.0099871 | 0.0099871 | 0.0099871 | 0.0 | 24.22 Comm | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002539 | | | 6.16 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 26 Dangerous builds = 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 : 52848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52848 -234.07984 -234.07984 61.433926 -3.2493015 18.093695 169.45739 -234.07984 0 52892 -234.08148 -234.08148 4.9928525 4.0181108 3.4732175 7.4872293 -234.08148 0 Loop time of 0.0705712 on 1 procs for 44 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.079843634 -234.081475432 -234.081475432 Force two-norm initial, final = 0.382591 0.0262428 Force max component initial, final = 0.372465 0.016454 Final line search alpha, max atom move = 8.97454e-06 1.47667e-07 Iterations, force evaluations = 44 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043075 | 0.043075 | 0.043075 | 0.0 | 61.04 Neigh | 0.02044 | 0.02044 | 0.02044 | 0.0 | 28.96 Comm | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.004226 | | | 5.99 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 52 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 : 52892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52892 -234.06055 -234.06055 53.034835 -11.147428 24.604954 145.64698 -234.06055 0 52900 -234.06132 -234.06132 40.356171 61.063268 -18.260119 78.265363 -234.06132 0 52934 -234.06179 -234.06179 17.685059 25.506626 8.9396174 18.608934 -234.06179 0 Loop time of 0.0679331 on 1 procs for 42 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060552649 -234.061786452 -234.061786452 Force two-norm initial, final = 0.333388 0.072534 Force max component initial, final = 0.320189 0.0560903 Final line search alpha, max atom move = 2.02658e-06 1.13672e-07 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044423 | 0.044423 | 0.044423 | 0.0 | 65.39 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 24.14 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 3.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004581 | | | 6.74 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 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 : 52934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52934 -234.04763 -234.04763 54.029683 11.734877 23.991111 126.36306 -234.04763 0 52991 -234.04855 -234.04855 2.1787988 -0.02334998 3.2966587 3.2630878 -234.04855 0 Loop time of 0.0755231 on 1 procs for 57 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 = -234.047632203 -234.048547216 -234.048547216 Force two-norm initial, final = 0.288645 0.0151755 Force max component initial, final = 0.277832 0.0072498 Final line search alpha, max atom move = 3.05176e-05 2.21246e-07 Iterations, force evaluations = 57 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051112 | 0.051112 | 0.051112 | 0.0 | 67.68 Neigh | 0.016765 | 0.016765 | 0.016765 | 0.0 | 22.20 Comm | 0.0027041 | 0.0027041 | 0.0027041 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.004877 | | | 6.46 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: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 46 Dangerous builds = 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 : 52991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52991 -234.04036 -234.04036 25.029504 -12.443782 12.424247 75.108047 -234.04036 0 53000 -234.04053 -234.04053 -6.6591204 -2.9352352 -7.0442993 -9.9978266 -234.04053 0 53021 -234.04061 -234.04061 -2.4830199 -6.1632687 -5.0285934 3.7428025 -234.04061 0 Loop time of 0.058068 on 1 procs for 30 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.040364872 -234.040614911 -234.040614911 Force two-norm initial, final = 0.172679 0.020187 Force max component initial, final = 0.165165 0.0135554 Final line search alpha, max atom move = 2.15178e-05 2.91682e-07 Iterations, force evaluations = 30 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040341 | 0.040341 | 0.040341 | 0.0 | 69.47 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 19.86 Comm | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004105 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 53021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53021 -234.03683 -234.03683 9.9935917 -14.080053 -0.38380431 44.444632 -234.03683 0 53034 -234.03689 -234.03689 3.0966816 0.53384297 -0.036033316 8.7922352 -234.03689 0 Loop time of 0.0268381 on 1 procs for 13 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.036826876 -234.036885706 -234.036885706 Force two-norm initial, final = 0.104011 0.0221612 Force max component initial, final = 0.0977434 0.0193349 Final line search alpha, max atom move = 1.57837e-05 3.05176e-07 Iterations, force evaluations = 13 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019445 | 0.019445 | 0.019445 | 0.0 | 72.45 Neigh | 0.004734 | 0.004734 | 0.004734 | 0.0 | 17.64 Comm | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.001752 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 53034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53034 -234.03653 -234.03653 8.1923109 0.62120141 1.2587605 22.696971 -234.03653 0 53035 -234.03653 -234.03653 8.1923109 0.62120141 1.2587605 22.696971 -234.03653 0 Loop time of 0.0125721 on 1 procs for 1 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.036533418 -234.036533418 -234.036533418 Force two-norm initial, final = 0.0510858 0.0510858 Force max component initial, final = 0.0499169 0.0499169 Final line search alpha, max atom move = 3.05684e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010707 | 0.010707 | 0.010707 | 0.0 | 85.16 Neigh | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 5.04 Comm | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.07 Other | | 0.0008876 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53035 -234.03931 -234.03931 7.0308162 9.7681819 -0.42132536 11.745592 -234.03931 0 53036 -234.03931 -234.03931 7.0308162 9.7681819 -0.42132536 11.745592 -234.03931 0 Loop time of 0.0121541 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.039314095 -234.039314095 -234.039314095 Force two-norm initial, final = 0.0363157 0.0363157 Force max component initial, final = 0.0258318 0.0258318 Final line search alpha, max atom move = 5.90697e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010268 | 0.010268 | 0.010268 | 0.0 | 84.48 Neigh | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 5.55 Comm | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.11 Other | | 0.0008543 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53036 -234.04561 -234.04561 -2.448391 25.637677 -5.7522511 -27.230599 -234.04561 0 53057 -234.04579 -234.04579 3.5630168 1.0871805 -10.936657 20.538527 -234.04579 0 Loop time of 0.0435319 on 1 procs for 21 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.045611583 -234.045787258 -234.045787258 Force two-norm initial, final = 0.0886013 0.0515076 Force max component initial, final = 0.0598876 0.0451743 Final line search alpha, max atom move = 3.37776e-06 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030981 | 0.030981 | 0.030981 | 0.0 | 71.17 Neigh | 0.0080059 | 0.0080059 | 0.0080059 | 0.0 | 18.39 Comm | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.00303 | | | 6.96 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 53057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53057 -234.05652 -234.05652 -17.535827 19.246525 -21.123088 -50.730917 -234.05652 0 53072 -234.05673 -234.05673 9.7132098 8.7691134 11.598978 8.7715383 -234.05673 0 Loop time of 0.0359702 on 1 procs for 15 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.056515742 -234.056732435 -234.056732435 Force two-norm initial, final = 0.132345 0.0387714 Force max component initial, final = 0.111568 0.0255081 Final line search alpha, max atom move = 4.87629e-06 1.24385e-07 Iterations, force evaluations = 15 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02523 | 0.02523 | 0.02523 | 0.0 | 70.14 Neigh | 0.006799 | 0.006799 | 0.006799 | 0.0 | 18.90 Comm | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.00262 | | | 7.28 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 53072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53072 -234.07263 -234.07263 -24.317866 26.059523 -4.178323 -94.834797 -234.07263 0 53083 -234.07304 -234.07304 8.4608044 4.1841806 6.9213781 14.276855 -234.07304 0 Loop time of 0.036253 on 1 procs for 11 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.072626235 -234.073044195 -234.073044195 Force two-norm initial, final = 0.221175 0.0403171 Force max component initial, final = 0.208543 0.0314 Final line search alpha, max atom move = 7.609e-06 2.38923e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024306 | 0.024306 | 0.024306 | 0.0 | 67.05 Neigh | 0.0079625 | 0.0079625 | 0.0079625 | 0.0 | 21.96 Comm | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002647 | | | 7.30 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53083 -234.09404 -234.09404 -36.38386 19.658776 -13.908549 -114.90181 -234.09404 0 53100 -234.0953 -234.0953 -36.876601 -102.65737 -12.910089 4.9376551 -234.0953 0 53111 -234.0955 -234.0955 11.678286 15.302876 11.790516 7.9414662 -234.0955 0 Loop time of 0.0542309 on 1 procs for 28 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.094038996 -234.095501656 -234.095501656 Force two-norm initial, final = 0.267661 0.0479067 Force max component initial, final = 0.252645 0.0336392 Final line search alpha, max atom move = 3.43864e-06 1.15673e-07 Iterations, force evaluations = 28 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036007 | 0.036007 | 0.036007 | 0.0 | 66.40 Neigh | 0.012472 | 0.012472 | 0.012472 | 0.0 | 23.00 Comm | 0.0019655 | 0.0019655 | 0.0019655 | 0.0 | 3.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003729 | | | 6.88 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 31 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 : 53111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53111 -234.12187 -234.12187 -40.052603 32.875198 -13.206949 -139.82606 -234.12187 0 53145 -234.1234 -234.1234 22.800381 24.034484 18.124446 26.242214 -234.1234 0 Loop time of 0.0696301 on 1 procs for 34 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.121867378 -234.123402366 -234.123402366 Force two-norm initial, final = 0.324674 0.0892989 Force max component initial, final = 0.307396 0.0577006 Final line search alpha, max atom move = 8.41303e-07 4.85437e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04524 | 0.04524 | 0.04524 | 0.0 | 64.97 Neigh | 0.017054 | 0.017054 | 0.017054 | 0.0 | 24.49 Comm | 0.0025613 | 0.0025613 | 0.0025613 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.00472 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53145 -234.1533 -234.1533 -28.666397 49.118105 -8.6991918 -126.4181 -234.1533 0 53159 -234.15444 -234.15444 11.151892 13.473214 -4.1079172 24.09038 -234.15444 0 Loop time of 0.0275738 on 1 procs for 14 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.153302357 -234.154444659 -234.154444659 Force two-norm initial, final = 0.309381 0.0658962 Force max component initial, final = 0.277865 0.0529634 Final line search alpha, max atom move = 1.79704e-06 9.51771e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02029 | 0.02029 | 0.02029 | 0.0 | 73.59 Neigh | 0.0045829 | 0.0045829 | 0.0045829 | 0.0 | 16.62 Comm | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.001799 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 53159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53159 -234.18446 -234.18446 -34.601593 44.824011 -30.262205 -118.36659 -234.18446 0 53190 -234.18643 -234.18643 -7.4947842 -4.6228754 -10.173404 -7.6880731 -234.18643 0 Loop time of 0.04953 on 1 procs for 31 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.18446214 -234.186428722 -234.186428722 Force two-norm initial, final = 0.295105 0.0354886 Force max component initial, final = 0.260134 0.0223575 Final line search alpha, max atom move = 9.73646e-06 2.17683e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038639 | 0.038639 | 0.038639 | 0.0 | 78.01 Neigh | 0.0055218 | 0.0055218 | 0.0055218 | 0.0 | 11.15 Comm | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.11 Other | | 0.00379 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 53190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53190 -234.21378 -234.21378 -45.546788 27.489403 -33.699589 -130.43018 -234.21378 0 53200 -234.21453 -234.21453 5.8686791 2.3126348 4.7500113 10.543391 -234.21453 0 53216 -234.21522 -234.21522 -2.2070135 7.5717641 -8.3548812 -5.8379235 -234.21522 0 Loop time of 0.0539839 on 1 procs for 26 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.213781416 -234.215216919 -234.215216919 Force two-norm initial, final = 0.307442 0.0338977 Force max component initial, final = 0.286616 0.018358 Final line search alpha, max atom move = 8.31181e-06 1.52588e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033548 | 0.033548 | 0.033548 | 0.0 | 62.14 Neigh | 0.014964 | 0.014964 | 0.014964 | 0.0 | 27.72 Comm | 0.0020297 | 0.0020297 | 0.0020297 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.003376 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 38 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 : 53216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53216 -234.23611 -234.23611 -30.1482 33.256783 -27.013704 -96.687678 -234.23611 0 53232 -234.23676 -234.23676 1.8933155 13.368501 -15.202267 7.5137121 -234.23676 0 Loop time of 0.0400491 on 1 procs for 16 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 = -234.236113053 -234.236763822 -234.236763822 Force two-norm initial, final = 0.238059 0.0552966 Force max component initial, final = 0.212441 0.0333998 Final line search alpha, max atom move = 2.18232e-06 7.28891e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028971 | 0.028971 | 0.028971 | 0.0 | 72.34 Neigh | 0.0067425 | 0.0067425 | 0.0067425 | 0.0 | 16.84 Comm | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.002945 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 53232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53232 -234.24842 -234.24842 -11.547835 32.505266 -26.567456 -40.581316 -234.24842 0 53240 -234.24843 -234.24843 11.823026 10.678939 10.934211 13.855928 -234.24843 0 Loop time of 0.0346389 on 1 procs for 8 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248418866 -234.248428446 -234.248428446 Force two-norm initial, final = 0.130114 0.0502217 Force max component initial, final = 0.0891568 0.0304435 Final line search alpha, max atom move = 3.13832e-06 9.55413e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027429 | 0.027429 | 0.027429 | 0.0 | 79.18 Neigh | 0.003078 | 0.003078 | 0.003078 | 0.0 | 8.89 Comm | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.12 Other | | 0.003001 | | | 8.66 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: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 53240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53240 -234.24855 -234.24855 16.429255 23.285314 8.5744879 17.427963 -234.24855 0 53242 -234.24855 -234.24855 9.7292845 16.127826 2.4111108 10.648917 -234.24855 0 Loop time of 0.0232089 on 1 procs for 2 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248549793 -234.248550364 -234.248550364 Force two-norm initial, final = 0.0702966 0.0483176 Force max component initial, final = 0.051155 0.0354311 Final line search alpha, max atom move = 4.30661e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018418 | 0.018418 | 0.018418 | 0.0 | 79.36 Neigh | 0.0020368 | 0.0020368 | 0.0020368 | 0.0 | 8.78 Comm | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.001981 | | | 8.54 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: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 53242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53242 -234.23679 -234.23679 32.483313 21.874016 8.5723292 67.003595 -234.23679 0 53267 -234.23776 -234.23776 9.328468 18.701885 0.22571361 9.0578052 -234.23776 0 Loop time of 0.0467169 on 1 procs for 25 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.236794164 -234.23775974 -234.23775974 Force two-norm initial, final = 0.161666 0.0506928 Force max component initial, final = 0.147201 0.0410906 Final line search alpha, max atom move = 3.71345e-06 1.52588e-07 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031364 | 0.031364 | 0.031364 | 0.0 | 67.14 Neigh | 0.01063 | 0.01063 | 0.01063 | 0.0 | 22.75 Comm | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.002976 | | | 6.37 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53267 -234.21483 -234.21483 46.230107 13.224545 12.576353 112.88942 -234.21483 0 53281 -234.21547 -234.21547 25.176062 53.645767 24.216361 -2.3339438 -234.21547 0 Loop time of 0.0350251 on 1 procs for 14 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.214831933 -234.215472201 -234.215472201 Force two-norm initial, final = 0.257944 0.130111 Force max component initial, final = 0.24802 0.117893 Final line search alpha, max atom move = 4.87383e-07 5.74592e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025196 | 0.025196 | 0.025196 | 0.0 | 71.94 Neigh | 0.0060282 | 0.0060282 | 0.0060282 | 0.0 | 17.21 Comm | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002558 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 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 : 53281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53281 -234.1837 -234.1837 70.967703 33.776299 39.993875 139.13294 -234.1837 0 53299 -234.18494 -234.18494 10.67322 12.818635 11.693783 7.5072404 -234.18494 0 Loop time of 0.0433528 on 1 procs for 18 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.183701624 -234.184941774 -234.184941774 Force two-norm initial, final = 0.335828 0.0465285 Force max component initial, final = 0.305696 0.0281714 Final line search alpha, max atom move = 3.7348e-06 1.05215e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02863 | 0.02863 | 0.02863 | 0.0 | 66.04 Neigh | 0.010169 | 0.010169 | 0.010169 | 0.0 | 23.46 Comm | 0.00158 | 0.00158 | 0.00158 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.002942 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 25 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 : 53299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53299 -234.14712 -234.14712 61.309975 -20.278908 28.99583 175.213 -234.14712 0 53300 -234.14717 -234.14717 -78.304703 -121.47238 -90.86407 -22.577653 -234.14717 0 53338 -234.14966 -234.14966 3.6794311 8.0700608 -1.7380284 4.7062608 -234.14966 0 Loop time of 0.0760012 on 1 procs for 39 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 = -234.147118358 -234.149662656 -234.149662656 Force two-norm initial, final = 0.405671 0.0242166 Force max component initial, final = 0.385028 0.0177413 Final line search alpha, max atom move = 1.72014e-05 3.05176e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047782 | 0.047782 | 0.047782 | 0.0 | 62.87 Neigh | 0.020214 | 0.020214 | 0.020214 | 0.0 | 26.60 Comm | 0.0028636 | 0.0028636 | 0.0028636 | 0.0 | 3.77 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.005059 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 48 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 : 53338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53338 -234.11039 -234.11039 57.496144 -28.190927 16.265564 184.41379 -234.11039 0 53394 -234.11239 -234.11239 -1.7755161 -2.0140888 -0.3340264 -2.9784333 -234.11239 0 Loop time of 0.0891471 on 1 procs for 56 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.110385979 -234.112391346 -234.112391346 Force two-norm initial, final = 0.420597 0.0112626 Force max component initial, final = 0.405314 0.00654465 Final line search alpha, max atom move = 6.10352e-05 3.99453e-07 Iterations, force evaluations = 56 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058604 | 0.058604 | 0.058604 | 0.0 | 65.74 Neigh | 0.021193 | 0.021193 | 0.021193 | 0.0 | 23.77 Comm | 0.0032973 | 0.0032973 | 0.0032973 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08 Other | | 0.00598 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 53394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53394 -234.07484 -234.07484 56.547312 -30.701641 18.981797 181.36178 -234.07484 0 53400 -234.0757 -234.0757 -236.78018 -237.41416 -395.58593 -77.340444 -234.0757 0 53437 -234.07654 -234.07654 0.74089796 4.658292 -4.7927765 2.3571784 -234.07654 0 Loop time of 0.0803931 on 1 procs for 43 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.074844818 -234.076543454 -234.076543454 Force two-norm initial, final = 0.41638 0.0175493 Force max component initial, final = 0.398679 0.0105375 Final line search alpha, max atom move = 2.55736e-05 2.69481e-07 Iterations, force evaluations = 43 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052984 | 0.052984 | 0.052984 | 0.0 | 65.91 Neigh | 0.018719 | 0.018719 | 0.018719 | 0.0 | 23.28 Comm | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.00568 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 53437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53437 -234.04351 -234.04351 60.212438 -14.648731 15.293735 179.99231 -234.04351 0 53464 -234.04502 -234.04502 5.387941 16.613245 2.4268415 -2.8762631 -234.04502 0 Loop time of 0.0528629 on 1 procs for 27 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.043508317 -234.045020699 -234.045020699 Force two-norm initial, final = 0.408075 0.0419336 Force max component initial, final = 0.39574 0.0365404 Final line search alpha, max atom move = 5.17164e-06 1.88974e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033195 | 0.033195 | 0.033195 | 0.0 | 62.79 Neigh | 0.014199 | 0.014199 | 0.014199 | 0.0 | 26.86 Comm | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003416 | | | 6.46 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 34 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 : 53464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53464 -234.01815 -234.01815 59.019339 0.54181373 21.664988 154.85122 -234.01815 0 53500 -234.02007 -234.02007 -1.9845742 4.4862084 -12.167346 1.7274152 -234.02007 0 53550 -234.02056 -234.02056 10.933201 7.2064507 12.19354 13.399611 -234.02056 0 Loop time of 0.135266 on 1 procs for 86 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.018152224 -234.020556931 -234.020556931 Force two-norm initial, final = 0.354653 0.0431854 Force max component initial, final = 0.340523 0.0294635 Final line search alpha, max atom move = 5.17888e-06 1.52588e-07 Iterations, force evaluations = 86 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088968 | 0.088968 | 0.088968 | 0.0 | 65.77 Neigh | 0.031995 | 0.031995 | 0.031995 | 0.0 | 23.65 Comm | 0.0049334 | 0.0049334 | 0.0049334 | 0.0 | 3.65 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.09 Other | | 0.009233 | | | 6.83 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 53550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53550 -234.00121 -234.00121 50.831436 -10.678019 28.668758 134.50357 -234.00121 0 53592 -234.00198 -234.00198 2.0721186 -0.43080021 3.3741798 3.2729764 -234.00198 0 Loop time of 0.087986 on 1 procs for 42 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 = -234.001214646 -234.001981586 -234.001981586 Force two-norm initial, final = 0.30857 0.0132287 Force max component initial, final = 0.295832 0.0074224 Final line search alpha, max atom move = 6.10352e-05 4.53027e-07 Iterations, force evaluations = 42 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061544 | 0.061544 | 0.061544 | 0.0 | 69.95 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 18.69 Comm | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.09 Other | | 0.006936 | | | 7.88 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 53592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53592 -233.98888 -233.98888 27.064613 -20.930758 15.862017 86.262579 -233.98888 0 53600 -233.98909 -233.98909 44.915725 69.241221 17.550662 47.955292 -233.98909 0 53618 -233.98919 -233.98919 1.8159054 -0.81232631 2.5512273 3.7088152 -233.98919 0 Loop time of 0.0464911 on 1 procs for 26 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.988879689 -233.989187287 -233.989187287 Force two-norm initial, final = 0.201607 0.0151128 Force max component initial, final = 0.189759 0.00815783 Final line search alpha, max atom move = 3.05176e-05 2.48957e-07 Iterations, force evaluations = 26 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032589 | 0.032589 | 0.032589 | 0.0 | 70.10 Neigh | 0.0089726 | 0.0089726 | 0.0089726 | 0.0 | 19.30 Comm | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 3.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003247 | | | 6.98 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 53618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53618 -233.98145 -233.98145 14.581207 -18.886493 10.485112 52.145004 -233.98145 0 53628 -233.98154 -233.98154 -3.8959135 1.7876767 -5.9681003 -7.5073168 -233.98154 0 Loop time of 0.0264471 on 1 procs for 10 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.981446403 -233.981536261 -233.981536261 Force two-norm initial, final = 0.125486 0.0250988 Force max component initial, final = 0.114717 0.0165147 Final line search alpha, max atom move = 1.69919e-05 2.80615e-07 Iterations, force evaluations = 10 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019621 | 0.019621 | 0.019621 | 0.0 | 74.19 Neigh | 0.0040143 | 0.0040143 | 0.0040143 | 0.0 | 15.18 Comm | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001941 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53628 -233.97856 -233.97856 1.3622316 -6.577505 -2.6237618 13.287961 -233.97856 0 53629 -233.97856 -233.97856 1.3622316 -6.577505 -2.6237618 13.287961 -233.97856 0 Loop time of 0.012918 on 1 procs for 1 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.978561558 -233.978561558 -233.978561558 Force two-norm initial, final = 0.0350824 0.0350824 Force max component initial, final = 0.0292348 0.0292348 Final line search alpha, max atom move = 5.21939e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010966 | 0.010966 | 0.010966 | 0.0 | 84.89 Neigh | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 5.06 Comm | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.14 Other | | 0.0009294 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 53629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53629 -233.98009 -233.98009 2.1670569 -0.67955269 -3.7730452 10.953769 -233.98009 0 53630 -233.98009 -233.98009 2.1670569 -0.67955269 -3.7730452 10.953769 -233.98009 0 Loop time of 0.016788 on 1 procs for 1 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.980086728 -233.980086728 -233.980086728 Force two-norm initial, final = 0.0280946 0.0280946 Force max component initial, final = 0.0240994 0.0240994 Final line search alpha, max atom move = 1.26632e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013792 | 0.013792 | 0.013792 | 0.0 | 82.16 Neigh | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 5.96 Comm | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001487 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 53630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53630 -233.9861 -233.9861 -2.6458367 17.593326 -9.5042165 -16.026619 -233.9861 0 53635 -233.98611 -233.98611 1.7679392 2.8355376 -0.65901139 3.1272915 -233.98611 0 Loop time of 0.023587 on 1 procs for 5 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.986102516 -233.986107219 -233.986107219 Force two-norm initial, final = 0.0591974 0.0201615 Force max component initial, final = 0.038707 0.00688062 Final line search alpha, max atom move = 3.05176e-05 2.0998e-07 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018537 | 0.018537 | 0.018537 | 0.0 | 78.59 Neigh | 0.0025601 | 0.0025601 | 0.0025601 | 0.0 | 10.85 Comm | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.001708 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 53635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53635 -233.99667 -233.99667 -12.494307 26.896115 -10.955514 -53.423523 -233.99667 0 53646 -233.99693 -233.99693 14.934607 11.082271 16.019948 17.701603 -233.99693 0 Loop time of 0.0318339 on 1 procs for 11 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.996673749 -233.996931425 -233.996931425 Force two-norm initial, final = 0.140005 0.0590801 Force max component initial, final = 0.117536 0.0389473 Final line search alpha, max atom move = 3.35682e-06 1.30739e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022134 | 0.022134 | 0.022134 | 0.0 | 69.53 Neigh | 0.0062234 | 0.0062234 | 0.0062234 | 0.0 | 19.55 Comm | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.002301 | | | 7.23 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 53646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53646 -234.01242 -234.01242 -12.938153 33.585526 1.3834535 -73.783438 -234.01242 0 53654 -234.0129 -234.0129 5.4680967 4.5807588 2.452229 9.3713022 -234.0129 0 Loop time of 0.025686 on 1 procs for 8 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.012424261 -234.012897727 -234.012897727 Force two-norm initial, final = 0.185489 0.0288599 Force max component initial, final = 0.162315 0.0206184 Final line search alpha, max atom move = 8.05026e-06 1.65984e-07 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018574 | 0.018574 | 0.018574 | 0.0 | 72.31 Neigh | 0.0043273 | 0.0043273 | 0.0043273 | 0.0 | 16.85 Comm | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001884 | | | 7.34 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 53654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53654 -234.03368 -234.03368 -37.006129 21.667736 -15.669059 -117.01706 -234.03368 0 53666 -234.03451 -234.03451 8.4681301 -9.4956566 12.276448 22.623599 -234.03451 0 Loop time of 0.032717 on 1 procs for 12 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.033682891 -234.034509812 -234.034509812 Force two-norm initial, final = 0.271391 0.0653173 Force max component initial, final = 0.257404 0.0497742 Final line search alpha, max atom move = 1.69219e-06 8.42273e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023977 | 0.023977 | 0.023977 | 0.0 | 73.29 Neigh | 0.0051689 | 0.0051689 | 0.0051689 | 0.0 | 15.80 Comm | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.13 Other | | 0.002456 | | | 7.51 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 13 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 : 53666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53666 -234.06041 -234.06041 -45.07341 3.5080145 -7.7316065 -130.99664 -234.06041 0 53694 -234.06253 -234.06253 3.251687 1.7517868 6.1744319 1.8288424 -234.06253 0 Loop time of 0.066983 on 1 procs for 28 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.060406024 -234.062532744 -234.062532744 Force two-norm initial, final = 0.300304 0.0209198 Force max component initial, final = 0.288113 0.0135772 Final line search alpha, max atom move = 2.24771e-05 3.05176e-07 Iterations, force evaluations = 28 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048035 | 0.048035 | 0.048035 | 0.0 | 71.71 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 16.63 Comm | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.10 Other | | 0.005469 | | | 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 53694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53694 -234.0936 -234.0936 -55.155926 18.323527 -13.838414 -169.95289 -234.0936 0 53700 -234.09446 -234.09446 138.83086 68.02915 283.9798 64.48362 -234.09446 0 53787 -234.09599 -234.09599 -1.9164306 -0.4454582 -1.7358053 -3.5680283 -234.09599 0 Loop time of 0.138371 on 1 procs for 93 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.093596879 -234.095994336 -234.095994336 Force two-norm initial, final = 0.386675 0.0120623 Force max component initial, final = 0.373726 0.00784743 Final line search alpha, max atom move = 6.10352e-05 4.78969e-07 Iterations, force evaluations = 93 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090617 | 0.090617 | 0.090617 | 0.0 | 65.49 Neigh | 0.033014 | 0.033014 | 0.033014 | 0.0 | 23.86 Comm | 0.0050664 | 0.0050664 | 0.0050664 | 0.0 | 3.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.09 Other | | 0.009528 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 53787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53787 -234.13061 -234.13061 -59.089667 25.035582 -20.540894 -181.76369 -234.13061 0 53800 -234.13179 -234.13179 -3.4212807 -14.091951 -30.143888 33.971997 -234.13179 0 53817 -234.132 -234.132 1.6691579 1.1734841 2.0266128 1.807377 -234.132 0 Loop time of 0.0764918 on 1 procs for 30 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.130607511 -234.13199989 -234.13199989 Force two-norm initial, final = 0.413764 0.0173638 Force max component initial, final = 0.39962 0.00487617 Final line search alpha, max atom move = 3.05176e-05 1.48809e-07 Iterations, force evaluations = 30 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049718 | 0.049718 | 0.049718 | 0.0 | 65.00 Neigh | 0.018432 | 0.018432 | 0.018432 | 0.0 | 24.10 Comm | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 3.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.07 Other | | 0.005394 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53817 -234.1659 -234.1659 -51.747171 28.218407 -15.148957 -168.31096 -234.1659 0 53847 -234.16791 -234.16791 3.2609994 5.1807488 -3.2946513 7.8969008 -234.16791 0 Loop time of 0.0575051 on 1 procs for 30 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.165896754 -234.167909369 -234.167909369 Force two-norm initial, final = 0.386868 0.0325269 Force max component initial, final = 0.369977 0.0173632 Final line search alpha, max atom move = 8.5844e-06 1.49052e-07 Iterations, force evaluations = 30 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039093 | 0.039093 | 0.039093 | 0.0 | 67.98 Neigh | 0.0125 | 0.0125 | 0.0125 | 0.0 | 21.74 Comm | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.00383 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 53847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53847 -234.19858 -234.19858 -47.770608 24.221284 -19.117815 -148.41529 -234.19858 0 53875 -234.20065 -234.20065 2.7592138 11.81594 -20.520056 16.981757 -234.20065 0 Loop time of 0.044476 on 1 procs for 28 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.198584021 -234.200646215 -234.200646215 Force two-norm initial, final = 0.343203 0.0677093 Force max component initial, final = 0.326188 0.0450897 Final line search alpha, max atom move = 1.49693e-06 6.74963e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030239 | 0.030239 | 0.030239 | 0.0 | 67.99 Neigh | 0.0099061 | 0.0099061 | 0.0099061 | 0.0 | 22.27 Comm | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.002707 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 30 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 : 53875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53875 -234.22601 -234.22601 -45.432443 17.506612 -34.46318 -119.34076 -234.22601 0 53900 -234.22713 -234.22713 5.5637876 19.49649 -9.2095054 6.4043787 -234.22713 0 53901 -234.22713 -234.22713 5.5637876 19.49649 -9.2095054 6.4043787 -234.22713 0 Loop time of 0.0491982 on 1 procs for 26 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226007943 -234.227128498 -234.227128498 Force two-norm initial, final = 0.281023 0.0516945 Force max component initial, final = 0.262246 0.0428302 Final line search alpha, max atom move = 3.56262e-06 1.52588e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036941 | 0.036941 | 0.036941 | 0.0 | 75.09 Neigh | 0.0066473 | 0.0066473 | 0.0066473 | 0.0 | 13.51 Comm | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 3.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.10 Other | | 0.003904 | | | 7.94 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53901 -234.2436 -234.2436 -33.32532 12.470768 -18.620168 -93.826559 -234.2436 0 53913 -234.24403 -234.24403 7.2677318 1.3755797 17.414867 3.0127482 -234.24403 0 Loop time of 0.0272748 on 1 procs for 12 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.243596997 -234.244026927 -234.244026927 Force two-norm initial, final = 0.216917 0.0437972 Force max component initial, final = 0.206152 0.0382619 Final line search alpha, max atom move = 3.1539e-06 1.20674e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021014 | 0.021014 | 0.021014 | 0.0 | 77.05 Neigh | 0.0031908 | 0.0031908 | 0.0031908 | 0.0 | 11.70 Comm | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002151 | | | 7.89 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53913 -234.24959 -234.24959 -16.060181 -14.082561 15.518211 -49.616194 -234.24959 0 53927 -234.24999 -234.24999 12.812569 14.330793 13.757793 10.349123 -234.24999 0 Loop time of 0.0342112 on 1 procs for 14 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24959486 -234.249990631 -234.249990631 Force two-norm initial, final = 0.122112 0.0574413 Force max component initial, final = 0.109004 0.0314819 Final line search alpha, max atom move = 3.12396e-06 9.83482e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024466 | 0.024466 | 0.024466 | 0.0 | 71.51 Neigh | 0.0059636 | 0.0059636 | 0.0059636 | 0.0 | 17.43 Comm | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.11 Other | | 0.002568 | | | 7.51 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 53927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53927 -234.24381 -234.24381 8.0478198 -7.8534667 21.228587 10.768339 -234.24381 0 53945 -234.24418 -234.24418 14.985687 12.202054 9.4188464 23.336159 -234.24418 0 Loop time of 0.0292048 on 1 procs for 18 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24381328 -234.244177466 -234.244177466 Force two-norm initial, final = 0.0646071 0.0649736 Force max component initial, final = 0.0466341 0.0512646 Final line search alpha, max atom move = 2.01131e-06 1.03109e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021722 | 0.021722 | 0.021722 | 0.0 | 74.38 Neigh | 0.0045605 | 0.0045605 | 0.0045605 | 0.0 | 15.62 Comm | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.001934 | | | 6.62 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 53945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53945 -234.22671 -234.22671 28.622002 -16.862309 25.634817 77.093498 -234.22671 0 53956 -234.22706 -234.22706 11.555067 12.862902 16.474693 5.3276074 -234.22706 0 Loop time of 0.027359 on 1 procs for 11 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226712974 -234.22705882 -234.22705882 Force two-norm initial, final = 0.188154 0.0506068 Force max component initial, final = 0.169354 0.036191 Final line search alpha, max atom move = 1.11105e-05 4.02102e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019565 | 0.019565 | 0.019565 | 0.0 | 71.51 Neigh | 0.0050125 | 0.0050125 | 0.0050125 | 0.0 | 18.32 Comm | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.001848 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 53956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53956 -234.20064 -234.20064 39.907386 -23.875111 39.39448 104.20279 -234.20064 0 53974 -234.20122 -234.20122 27.877463 39.000761 19.089998 25.541631 -234.20122 0 Loop time of 0.041811 on 1 procs for 18 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.200637398 -234.201223042 -234.201223042 Force two-norm initial, final = 0.255093 0.111465 Force max component initial, final = 0.228916 0.0857064 Final line search alpha, max atom move = 8.90178e-07 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029258 | 0.029258 | 0.029258 | 0.0 | 69.98 Neigh | 0.0080492 | 0.0080492 | 0.0080492 | 0.0 | 19.25 Comm | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.003026 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 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 : 53974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53974 -234.16867 -234.16867 67.857006 -2.9903826 46.508654 160.05275 -234.16867 0 54000 -234.16997 -234.16997 18.117775 4.8313748 30.72853 18.79342 -234.16997 0 54003 -234.16997 -234.16997 0.82380722 4.180488 -6.2464976 4.5374313 -234.16997 0 Loop time of 0.050231 on 1 procs for 29 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.168665576 -234.169970827 -234.169970827 Force two-norm initial, final = 0.374471 0.021952 Force max component initial, final = 0.351623 0.0137246 Final line search alpha, max atom move = 1.31713e-05 1.8077e-07 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034328 | 0.034328 | 0.034328 | 0.0 | 68.34 Neigh | 0.01072 | 0.01072 | 0.01072 | 0.0 | 21.34 Comm | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 3.56 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.00333 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 32 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 : 54003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54003 -234.13561 -234.13561 50.273953 -33.597309 23.153706 161.26546 -234.13561 0 54030 -234.13703 -234.13703 23.765471 13.289704 31.742527 26.26418 -234.13703 0 Loop time of 0.047024 on 1 procs for 27 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.135608767 -234.137032021 -234.137032021 Force two-norm initial, final = 0.375046 0.0961593 Force max component initial, final = 0.354351 0.0697585 Final line search alpha, max atom move = 8.60182e-07 6.00051e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033222 | 0.033222 | 0.033222 | 0.0 | 70.65 Neigh | 0.0088029 | 0.0088029 | 0.0088029 | 0.0 | 18.72 Comm | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.003354 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 54030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54030 -234.15508 -234.15508 -26.011483 -4.4553667 30.688011 -104.26709 -234.15508 0 54045 -234.15573 -234.15573 11.567464 2.5074607 14.119596 18.075335 -234.15573 0 Loop time of 0.0293899 on 1 procs for 15 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.155082424 -234.155728453 -234.155728453 Force two-norm initial, final = 0.245543 0.0541985 Force max component initial, final = 0.22913 0.0397287 Final line search alpha, max atom move = 3.08284e-06 1.22477e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021779 | 0.021779 | 0.021779 | 0.0 | 74.10 Neigh | 0.0047121 | 0.0047121 | 0.0047121 | 0.0 | 16.03 Comm | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.00193 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 54045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54045 -234.12577 -234.12577 65.113313 -25.864296 47.572595 173.63164 -234.12577 0 54057 -234.12668 -234.12668 7.5908273 6.3761398 6.511626 9.8847162 -234.12668 0 Loop time of 0.034215 on 1 procs for 12 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.125767964 -234.126676211 -234.126676211 Force two-norm initial, final = 0.407311 0.0350518 Force max component initial, final = 0.381517 0.021715 Final line search alpha, max atom move = 6.33157e-06 1.3749e-07 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023598 | 0.023598 | 0.023598 | 0.0 | 68.97 Neigh | 0.0068395 | 0.0068395 | 0.0068395 | 0.0 | 19.99 Comm | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002522 | | | 7.37 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 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 : 54057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54057 -234.10077 -234.10077 62.384115 -13.651001 36.693327 164.11002 -234.10077 0 54085 -234.10219 -234.10219 2.749303 1.0482347 3.1453908 4.0542836 -234.10219 0 Loop time of 0.062207 on 1 procs for 28 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.10077317 -234.102187418 -234.102187418 Force two-norm initial, final = 0.377724 0.0196702 Force max component initial, final = 0.360655 0.00890844 Final line search alpha, max atom move = 3.05176e-05 2.71864e-07 Iterations, force evaluations = 28 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039535 | 0.039535 | 0.039535 | 0.0 | 63.55 Neigh | 0.015943 | 0.015943 | 0.015943 | 0.0 | 25.63 Comm | 0.0023069 | 0.0023069 | 0.0023069 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.004371 | | | 7.03 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54085 -234.08272 -234.08272 51.518559 -13.272691 27.373697 140.45467 -234.08272 0 54100 -234.08353 -234.08353 44.781342 73.832254 14.923931 45.587842 -234.08353 0 54126 -234.08386 -234.08386 3.0933469 3.3284303 2.2631005 3.6885098 -234.08386 0 Loop time of 0.0579572 on 1 procs for 41 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.082717431 -234.083857498 -234.083857498 Force two-norm initial, final = 0.321534 0.0147524 Force max component initial, final = 0.308727 0.00810639 Final line search alpha, max atom move = 3.05176e-05 2.47387e-07 Iterations, force evaluations = 41 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040808 | 0.040808 | 0.040808 | 0.0 | 70.41 Neigh | 0.011014 | 0.011014 | 0.011014 | 0.0 | 19.00 Comm | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.09 Other | | 0.004014 | | | 6.93 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54126 -234.07096 -234.07096 41.883248 -7.1843221 19.857141 112.97693 -234.07096 0 54167 -234.07171 -234.07171 -5.2392144 -8.6020578 0.40194545 -7.5175309 -234.07171 0 Loop time of 0.0739629 on 1 procs for 41 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.070958392 -234.07170728 -234.07170728 Force two-norm initial, final = 0.256994 0.0266372 Force max component initial, final = 0.248368 0.0189147 Final line search alpha, max atom move = 1.25843e-05 2.38027e-07 Iterations, force evaluations = 41 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047171 | 0.047171 | 0.047171 | 0.0 | 63.78 Neigh | 0.018856 | 0.018856 | 0.018856 | 0.0 | 25.49 Comm | 0.0028069 | 0.0028069 | 0.0028069 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.09 Other | | 0.005062 | | | 6.84 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 44 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 : 54167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54167 -234.06455 -234.06455 21.223822 -15.993034 11.459248 68.205252 -234.06455 0 54179 -234.06469 -234.06469 5.9210321 5.1992141 4.5151068 8.0487755 -234.06469 0 Loop time of 0.0258081 on 1 procs for 12 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.064551166 -234.064693218 -234.064693218 Force two-norm initial, final = 0.158823 0.0260674 Force max component initial, final = 0.149964 0.0176954 Final line search alpha, max atom move = 1.4131e-05 2.50053e-07 Iterations, force evaluations = 12 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019202 | 0.019202 | 0.019202 | 0.0 | 74.40 Neigh | 0.003933 | 0.003933 | 0.003933 | 0.0 | 15.24 Comm | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001798 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 12 Dangerous builds = 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 : 54179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54179 -234.06158 -234.06158 21.782579 1.8621655 10.421738 53.063834 -234.06158 0 54195 -234.06173 -234.06173 14.039442 15.207357 10.072239 16.838729 -234.06173 0 Loop time of 0.033854 on 1 procs for 16 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.061580673 -234.061733436 -234.061733436 Force two-norm initial, final = 0.120368 0.0552784 Force max component initial, final = 0.116679 0.0370233 Final line search alpha, max atom move = 2.78975e-06 1.03286e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025668 | 0.025668 | 0.025668 | 0.0 | 75.82 Neigh | 0.0045781 | 0.0045781 | 0.0045781 | 0.0 | 13.52 Comm | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.0025 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54195 -234.06162 -234.06162 20.347235 16.785599 11.704323 32.551783 -234.06162 0 54200 -234.06164 -234.06164 51.766027 22.163678 53.500852 79.633553 -234.06164 0 54216 -234.06172 -234.06172 2.5269673 -1.5609454 2.9063335 6.2355137 -234.06172 0 Loop time of 0.040489 on 1 procs for 21 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.061619771 -234.061720174 -234.061720174 Force two-norm initial, final = 0.0852515 0.017215 Force max component initial, final = 0.0715779 0.0137114 Final line search alpha, max atom move = 3.05176e-05 4.18438e-07 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02926 | 0.02926 | 0.02926 | 0.0 | 72.27 Neigh | 0.0070307 | 0.0070307 | 0.0070307 | 0.0 | 17.36 Comm | 0.001395 | 0.001395 | 0.001395 | 0.0 | 3.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002749 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 54216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54216 -234.06426 -234.06426 -0.027692098 5.3390142 0.63288789 -6.0549783 -234.06426 0 54223 -234.06429 -234.06429 4.7148106 -0.15809373 5.523843 8.7786824 -234.06429 0 Loop time of 0.017561 on 1 procs for 7 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.06425682 -234.064289825 -234.064289825 Force two-norm initial, final = 0.0213989 0.0242723 Force max component initial, final = 0.0133149 0.0193045 Final line search alpha, max atom move = 1.70513e-05 3.29167e-07 Iterations, force evaluations = 7 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014178 | 0.014178 | 0.014178 | 0.0 | 80.74 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 9.40 Comm | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001207 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 54223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54223 -234.07005 -234.07005 -7.8771316 11.196623 -1.2940937 -33.533925 -234.07005 0 54257 -234.07018 -234.07018 7.9472347 8.094149 -4.2446022 19.992157 -234.07018 0 Loop time of 0.057663 on 1 procs for 34 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.070050171 -234.070178991 -234.070178991 Force two-norm initial, final = 0.0800916 0.0487328 Force max component initial, final = 0.0737396 0.0439654 Final line search alpha, max atom move = 3.47064e-06 1.52588e-07 Iterations, force evaluations = 34 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040025 | 0.040025 | 0.040025 | 0.0 | 69.41 Neigh | 0.011789 | 0.011789 | 0.011789 | 0.0 | 20.45 Comm | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.10 Other | | 0.003803 | | | 6.59 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 54257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54257 -234.08014 -234.08014 -15.64651 22.462528 -16.331069 -53.07099 -234.08014 0 54279 -234.08041 -234.08041 6.7388122 11.53791 5.5113318 3.1671947 -234.08041 0 Loop time of 0.04388 on 1 procs for 22 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.08013504 -234.080407538 -234.080407538 Force two-norm initial, final = 0.136721 0.0299195 Force max component initial, final = 0.116695 0.0253663 Final line search alpha, max atom move = 8.77426e-06 2.22571e-07 Iterations, force evaluations = 22 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030751 | 0.030751 | 0.030751 | 0.0 | 70.08 Neigh | 0.0084434 | 0.0084434 | 0.0084434 | 0.0 | 19.24 Comm | 0.001466 | 0.001466 | 0.001466 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.10 Other | | 0.003177 | | | 7.24 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54279 -234.09551 -234.09551 -28.51596 27.062808 -12.7067 -99.903988 -234.09551 0 54290 -234.09593 -234.09593 15.199372 8.7966146 14.946027 21.855475 -234.09593 0 Loop time of 0.030406 on 1 procs for 11 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.095514941 -234.095926127 -234.095926127 Force two-norm initial, final = 0.234185 0.0635836 Force max component initial, final = 0.219657 0.0480607 Final line search alpha, max atom move = 1.9777e-06 9.50494e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022097 | 0.022097 | 0.022097 | 0.0 | 72.67 Neigh | 0.0050662 | 0.0050662 | 0.0050662 | 0.0 | 16.66 Comm | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002185 | | | 7.19 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 54290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54290 -234.11595 -234.11595 -29.103145 24.686447 -8.7694774 -103.22641 -234.11595 0 54300 -234.11692 -234.11692 -14.786986 3.3552239 24.050648 -71.76683 -234.11692 0 54317 -234.11742 -234.11742 33.148804 7.8377247 48.821288 42.7874 -234.11742 0 Loop time of 0.0527968 on 1 procs for 27 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 = -234.115945927 -234.117417683 -234.117417683 Force two-norm initial, final = 0.245111 0.144394 Force max component initial, final = 0.226933 0.107317 Final line search alpha, max atom move = 3.19332e-07 3.42699e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036494 | 0.036494 | 0.036494 | 0.0 | 69.12 Neigh | 0.010835 | 0.010835 | 0.010835 | 0.0 | 20.52 Comm | 0.001807 | 0.001807 | 0.001807 | 0.0 | 3.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003604 | | | 6.83 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 54317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54317 -234.14242 -234.14242 -16.657613 27.128484 20.315856 -97.417178 -234.14242 0 54341 -234.14386 -234.14386 3.5668749 1.7080068 1.408936 7.5836819 -234.14386 0 Loop time of 0.047616 on 1 procs for 24 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.142416859 -234.143861241 -234.143861241 Force two-norm initial, final = 0.239855 0.0259443 Force max component initial, final = 0.214121 0.0166716 Final line search alpha, max atom move = 1.04495e-05 1.74211e-07 Iterations, force evaluations = 24 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03166 | 0.03166 | 0.03166 | 0.0 | 66.49 Neigh | 0.0111 | 0.0111 | 0.0111 | 0.0 | 23.31 Comm | 0.001688 | 0.001688 | 0.001688 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.07 Other | | 0.003135 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54341 -234.17203 -234.17203 -45.042863 29.065824 -29.682319 -134.51209 -234.17203 0 54356 -234.17299 -234.17299 11.434195 19.625743 10.008894 4.6679464 -234.17299 0 Loop time of 0.034538 on 1 procs for 15 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.172030179 -234.172989344 -234.172989344 Force two-norm initial, final = 0.316158 0.0576384 Force max component initial, final = 0.295625 0.043118 Final line search alpha, max atom move = 2.14999e-06 9.27034e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024033 | 0.024033 | 0.024033 | 0.0 | 69.59 Neigh | 0.0070467 | 0.0070467 | 0.0070467 | 0.0 | 20.40 Comm | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002242 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 54356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54356 -234.20083 -234.20083 -30.342551 53.822414 -20.650825 -124.19924 -234.20083 0 54385 -234.20264 -234.20264 10.380268 5.2278228 11.387611 14.52537 -234.20264 0 Loop time of 0.05161 on 1 procs for 29 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.200828689 -234.202642484 -234.202642484 Force two-norm initial, final = 0.306828 0.045574 Force max component initial, final = 0.272915 0.0319249 Final line search alpha, max atom move = 3.21377e-06 1.02599e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03451 | 0.03451 | 0.03451 | 0.0 | 66.87 Neigh | 0.011864 | 0.011864 | 0.011864 | 0.0 | 22.99 Comm | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.00337 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 29 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 : 54385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54385 -234.22678 -234.22678 -21.651742 40.544788 -16.157265 -89.342748 -234.22678 0 54400 -234.22754 -234.22754 -6.1872091 -10.747977 -5.0518696 -2.7617811 -234.22754 0 54419 -234.22777 -234.22777 8.1698554 12.867656 3.5197076 8.1222021 -234.22777 0 Loop time of 0.0574989 on 1 procs for 34 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226775392 -234.227766034 -234.227766034 Force two-norm initial, final = 0.226515 0.039861 Force max component initial, final = 0.196297 0.0282637 Final line search alpha, max atom move = 5.39873e-06 1.52588e-07 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040251 | 0.040251 | 0.040251 | 0.0 | 70.00 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 19.83 Comm | 0.0019805 | 0.0019805 | 0.0019805 | 0.0 | 3.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.003795 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 54419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54419 -234.24459 -234.24459 -10.365368 44.263337 -17.554451 -57.804992 -234.24459 0 54421 -234.24462 -234.24462 32.676655 44.03694 24.727608 29.265415 -234.24462 0 Loop time of 0.0187528 on 1 procs for 2 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24459437 -234.244616583 -234.244616583 Force two-norm initial, final = 0.170702 0.136029 Force max component initial, final = 0.126994 0.0967234 Final line search alpha, max atom move = 4.94022e-07 4.77835e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015987 | 0.015987 | 0.015987 | 0.0 | 85.25 Neigh | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 3.50 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001589 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 54421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54421 -234.25125 -234.25125 31.835629 69.96308 13.145994 12.397812 -234.25125 0 54423 -234.25125 -234.25125 16.092204 50.830172 -1.3685587 -1.1850004 -234.25125 0 Loop time of 0.0177209 on 1 procs for 2 steps with 116 atoms 112.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251250065 -234.251252037 -234.251252037 Force two-norm initial, final = 0.166655 0.12271 Force max component initial, final = 0.153689 0.111661 Final line search alpha, max atom move = 6.83267e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015786 | 0.015786 | 0.015786 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001471 | | | 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: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 54423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54423 -234.24659 -234.24659 34.733184 72.139654 -2.7412201 34.801118 -234.24659 0 54424 -234.24659 -234.24659 34.733184 72.139654 -2.7412201 34.801118 -234.24659 0 Loop time of 0.0140131 on 1 procs for 1 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246589938 -234.246589938 -234.246589938 Force two-norm initial, final = 0.178839 0.178839 Force max component initial, final = 0.158476 0.158476 Final line search alpha, max atom move = 2.40711e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012629 | 0.012629 | 0.012629 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001024 | | | 7.31 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: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 54424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54424 -234.23037 -234.23037 71.214651 85.971284 4.72328 122.94939 -234.23037 0 54429 -234.23039 -234.23039 3.2898712 3.8068997 2.367716 3.6949979 -234.23039 0 Loop time of 0.022028 on 1 procs for 5 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.230365869 -234.230391878 -234.230391878 Force two-norm initial, final = 0.330891 0.029957 Force max component initial, final = 0.270095 0.00836307 Final line search alpha, max atom move = 7.62939e-06 6.38052e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016608 | 0.016608 | 0.016608 | 0.0 | 75.40 Neigh | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 14.24 Comm | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.00157 | | | 7.13 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 7 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 : 54429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54429 -234.20315 -234.20315 52.877071 4.4508442 15.569487 138.61088 -234.20315 0 54439 -234.20453 -234.20453 2.8134182 6.0048984 4.8735178 -2.4381614 -234.20453 0 Loop time of 0.02513 on 1 procs for 10 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.203154672 -234.204526611 -234.204526611 Force two-norm initial, final = 0.320767 0.0365448 Force max component initial, final = 0.304547 0.0131974 Final line search alpha, max atom move = 6.26977e-06 8.27444e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017481 | 0.017481 | 0.017481 | 0.0 | 69.56 Neigh | 0.0052373 | 0.0052373 | 0.0052373 | 0.0 | 20.84 Comm | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001509 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 16 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 : 54439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54439 -234.17031 -234.17031 57.077419 -9.548995 20.089179 160.69207 -234.17031 0 54458 -234.17167 -234.17167 11.378717 6.7999447 8.0852685 19.250939 -234.17167 0 Loop time of 0.0376589 on 1 procs for 19 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.170305725 -234.171674083 -234.171674083 Force two-norm initial, final = 0.364278 0.0508643 Force max component initial, final = 0.353109 0.042294 Final line search alpha, max atom move = 4.13669e-06 1.74957e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026422 | 0.026422 | 0.026422 | 0.0 | 70.16 Neigh | 0.0074673 | 0.0074673 | 0.0074673 | 0.0 | 19.83 Comm | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002459 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 22 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 : 54458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54458 -234.13216 -234.13216 67.940027 -23.302056 23.62584 203.4963 -234.13216 0 54488 -234.13447 -234.13447 9.7550484 13.884302 3.6541634 11.72668 -234.13447 0 Loop time of 0.0625908 on 1 procs for 30 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.13215515 -234.134470133 -234.134470133 Force two-norm initial, final = 0.465084 0.0423826 Force max component initial, final = 0.447222 0.0305271 Final line search alpha, max atom move = 5.43388e-06 1.65881e-07 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042404 | 0.042404 | 0.042404 | 0.0 | 67.75 Neigh | 0.013488 | 0.013488 | 0.013488 | 0.0 | 21.55 Comm | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.004444 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 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 : 54488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54488 -234.09389 -234.09389 67.694094 -20.205711 19.505236 203.78276 -234.09389 0 54500 -234.09538 -234.09538 14.607262 -18.236469 28.387606 33.670649 -234.09538 0 54540 -234.09607 -234.09607 2.5986882 0.13524445 4.9863665 2.6744536 -234.09607 0 Loop time of 0.0881698 on 1 procs for 52 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.093885017 -234.09607385 -234.09607385 Force two-norm initial, final = 0.463019 0.0134047 Force max component initial, final = 0.447927 0.0109628 Final line search alpha, max atom move = 6.10352e-05 6.69117e-07 Iterations, force evaluations = 52 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052516 | 0.052516 | 0.052516 | 0.0 | 59.56 Neigh | 0.026865 | 0.026865 | 0.026865 | 0.0 | 30.47 Comm | 0.003443 | 0.003443 | 0.003443 | 0.0 | 3.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.005259 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 66 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 : 54540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54540 -234.05761 -234.05761 63.797932 -26.864306 22.372006 195.88609 -234.05761 0 54596 -234.05962 -234.05962 6.1052901 16.996395 2.6809072 -1.3614319 -234.05962 0 Loop time of 0.105375 on 1 procs for 56 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.057612895 -234.059616099 -234.059616099 Force two-norm initial, final = 0.447932 0.0394218 Force max component initial, final = 0.430653 0.037383 Final line search alpha, max atom move = 4.5497e-06 1.70081e-07 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068753 | 0.068753 | 0.068753 | 0.0 | 65.25 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 23.92 Comm | 0.0038257 | 0.0038257 | 0.0038257 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.08 Other | | 0.007503 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54596 -234.02599 -234.02599 67.247927 -1.2810003 21.525222 181.49956 -234.02599 0 54600 -234.02616 -234.02616 -33.874572 -78.122833 -91.96492 68.464037 -234.02616 0 54661 -234.02806 -234.02806 1.5163529 -0.021666647 0.17127964 4.3994457 -234.02806 0 Loop time of 0.101999 on 1 procs for 65 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.0259902 -234.02806108 -234.02806108 Force two-norm initial, final = 0.413039 0.0127408 Force max component initial, final = 0.399098 0.00967265 Final line search alpha, max atom move = 6.10352e-05 5.90372e-07 Iterations, force evaluations = 65 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064265 | 0.064265 | 0.064265 | 0.0 | 63.01 Neigh | 0.027186 | 0.027186 | 0.027186 | 0.0 | 26.65 Comm | 0.0038474 | 0.0038474 | 0.0038474 | 0.0 | 3.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.09 Other | | 0.006591 | | | 6.46 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 64 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 : 54661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54661 -234.00128 -234.00128 54.898315 -15.911335 19.173972 161.43231 -234.00128 0 54700 -234.00269 -234.00269 15.757388 22.722323 25.786305 -1.2364641 -234.00269 0 54719 -234.0029 -234.0029 4.0624362 4.7720391 2.0321411 5.3831284 -234.0029 0 Loop time of 0.0907559 on 1 procs for 58 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.001283041 -234.002899111 -234.002899111 Force two-norm initial, final = 0.366424 0.0190441 Force max component initial, final = 0.355049 0.0118377 Final line search alpha, max atom move = 2.578e-05 3.05176e-07 Iterations, force evaluations = 58 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06055 | 0.06055 | 0.06055 | 0.0 | 66.72 Neigh | 0.020572 | 0.020572 | 0.020572 | 0.0 | 22.67 Comm | 0.0032401 | 0.0032401 | 0.0032401 | 0.0 | 3.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.08 Other | | 0.006295 | | | 6.94 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 54719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54719 -233.98299 -233.98299 43.605442 -14.505742 19.152335 126.16973 -233.98299 0 54747 -233.98378 -233.98378 9.5607091 6.7688023 9.2430268 12.670298 -233.98378 0 Loop time of 0.051523 on 1 procs for 28 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.982991358 -233.983776268 -233.983776268 Force two-norm initial, final = 0.288549 0.0389689 Force max component initial, final = 0.277541 0.0278683 Final line search alpha, max atom move = 5.47532e-06 1.52588e-07 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033913 | 0.033913 | 0.033913 | 0.0 | 65.82 Neigh | 0.012245 | 0.012245 | 0.012245 | 0.0 | 23.77 Comm | 0.001931 | 0.001931 | 0.001931 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003383 | | | 6.57 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54747 -233.97008 -233.97008 33.922433 -15.322228 22.74534 94.344187 -233.97008 0 54764 -233.97036 -233.97036 8.7748204 13.928669 6.26576 6.1300321 -233.97036 0 Loop time of 0.0305939 on 1 procs for 17 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.970084778 -233.970361238 -233.970361238 Force two-norm initial, final = 0.218799 0.0389187 Force max component initial, final = 0.207559 0.0306506 Final line search alpha, max atom move = 4.82227e-06 1.47805e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023264 | 0.023264 | 0.023264 | 0.0 | 76.04 Neigh | 0.0040772 | 0.0040772 | 0.0040772 | 0.0 | 13.33 Comm | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002275 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3598 ave 3598 max 3598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 12 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 : 54764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54764 -233.96202 -233.96202 21.274004 -5.0960746 14.980935 53.937152 -233.96202 0 54800 -233.96253 -233.96253 3.5812632 4.0972744 5.8873664 0.75914888 -233.96253 0 54812 -233.96259 -233.96259 2.1986174 11.037701 -9.8690101 5.4271612 -233.96259 0 Loop time of 0.125446 on 1 procs for 48 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.962018465 -233.962588036 -233.962588036 Force two-norm initial, final = 0.127773 0.0355503 Force max component initial, final = 0.118672 0.0242887 Final line search alpha, max atom move = 5.76611e-06 1.40051e-07 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045563 | 0.045563 | 0.045563 | 0.0 | 36.32 Neigh | 0.07324 | 0.07324 | 0.07324 | 0.0 | 58.38 Comm | 0.002408 | 0.002408 | 0.002408 | 0.0 | 1.92 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.004158 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 54812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54812 -233.95947 -233.95947 6.8774733 2.6298596 -6.2617767 24.264337 -233.95947 0 54824 -233.9595 -233.9595 4.5210785 5.1170469 3.9497116 4.4964771 -233.9595 0 Loop time of 0.0276661 on 1 procs for 12 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.959470296 -233.959495312 -233.959495312 Force two-norm initial, final = 0.0559575 0.0194821 Force max component initial, final = 0.05339 0.0112594 Final line search alpha, max atom move = 1.70307e-05 1.91755e-07 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022338 | 0.022338 | 0.022338 | 0.0 | 80.74 Neigh | 0.0026178 | 0.0026178 | 0.0026178 | 0.0 | 9.46 Comm | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001887 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54824 -233.96127 -233.96127 4.4383492 11.52612 2.1318035 -0.34287622 -233.96127 0 54825 -233.96127 -233.96127 4.4383492 11.52612 2.1318035 -0.34287622 -233.96127 0 Loop time of 0.0139961 on 1 procs for 1 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.9612723 -233.9612723 -233.9612723 Force two-norm initial, final = 0.0279051 0.0279051 Force max component initial, final = 0.0253618 0.0253618 Final line search alpha, max atom move = 1.20329e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01236 | 0.01236 | 0.01236 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001244 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 54825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54825 -233.96786 -233.96786 -1.1877866 30.832681 -4.9278576 -29.468183 -233.96786 0 54828 -233.96787 -233.96787 3.9183608 4.1712944 -0.77039415 8.354182 -233.96787 0 Loop time of 0.0204699 on 1 procs for 3 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.967857555 -233.967868883 -233.967868883 Force two-norm initial, final = 0.0970275 0.0299539 Force max component initial, final = 0.0678434 0.0183841 Final line search alpha, max atom move = 8.29999e-06 1.52588e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015317 | 0.015317 | 0.015317 | 0.0 | 74.83 Neigh | 0.002975 | 0.002975 | 0.002975 | 0.0 | 14.53 Comm | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001505 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54828 -233.97913 -233.97913 -11.363366 29.301586 -12.954425 -50.437258 -233.97913 0 54847 -233.97948 -233.97948 6.9239881 1.8721896 4.2244336 14.675341 -233.97948 0 Loop time of 0.0572169 on 1 procs for 19 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.979127543 -233.979482058 -233.979482058 Force two-norm initial, final = 0.139775 0.0377352 Force max component initial, final = 0.110979 0.0322934 Final line search alpha, max atom move = 4.72505e-06 1.52588e-07 Iterations, force evaluations = 19 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040737 | 0.040737 | 0.040737 | 0.0 | 71.20 Neigh | 0.010384 | 0.010384 | 0.010384 | 0.0 | 18.15 Comm | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.10 Other | | 0.004105 | | | 7.18 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 54847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54847 -233.99564 -233.99564 -22.108644 25.080242 -12.223206 -79.182968 -233.99564 0 54859 -233.99624 -233.99624 15.41637 9.8447947 20.129643 16.274672 -233.99624 0 Loop time of 0.031322 on 1 procs for 12 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.995641432 -233.996240194 -233.996240194 Force two-norm initial, final = 0.192972 0.0644438 Force max component initial, final = 0.174218 0.0442865 Final line search alpha, max atom move = 2.54606e-06 1.12756e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022976 | 0.022976 | 0.022976 | 0.0 | 73.35 Neigh | 0.004977 | 0.004977 | 0.004977 | 0.0 | 15.89 Comm | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.002265 | | | 7.23 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 54859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54859 -234.01753 -234.01753 -28.337346 26.80063 0.92137427 -112.73404 -234.01753 0 54881 -234.01893 -234.01893 22.617141 27.055937 28.776706 12.018781 -234.01893 0 Loop time of 0.045583 on 1 procs for 22 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.017534479 -234.018932126 -234.018932126 Force two-norm initial, final = 0.264059 0.0924702 Force max component initial, final = 0.248007 0.0632965 Final line search alpha, max atom move = 9.19408e-07 5.81953e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030119 | 0.030119 | 0.030119 | 0.0 | 66.07 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 23.50 Comm | 0.001653 | 0.001653 | 0.001653 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003062 | | | 6.72 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 23 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 : 54881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54881 -234.04596 -234.04596 -33.167399 39.955467 8.7500937 -148.20776 -234.04596 0 54893 -234.04701 -234.04701 5.360772 -0.48051234 1.6688582 14.89397 -234.04701 0 Loop time of 0.0331371 on 1 procs for 12 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.045960458 -234.047011465 -234.047011465 Force two-norm initial, final = 0.346633 0.0442705 Force max component initial, final = 0.325988 0.0327691 Final line search alpha, max atom move = 4.65646e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021739 | 0.021739 | 0.021739 | 0.0 | 65.60 Neigh | 0.0080097 | 0.0080097 | 0.0080097 | 0.0 | 24.17 Comm | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002152 | | | 6.49 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 20 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 : 54893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54893 -234.07788 -234.07788 -54.874609 13.695846 -17.479171 -160.8405 -234.07788 0 54900 -234.07974 -234.07974 -7.9104205 46.556088 -40.48035 -29.807 -234.07974 0 54962 -234.08169 -234.08169 5.2251435 3.7627335 1.6666021 10.246095 -234.08169 0 Loop time of 0.096715 on 1 procs for 69 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.077883029 -234.081685945 -234.081685945 Force two-norm initial, final = 0.370299 0.0276516 Force max component initial, final = 0.353727 0.0225366 Final line search alpha, max atom move = 1.16392e-05 2.62308e-07 Iterations, force evaluations = 69 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064069 | 0.064069 | 0.064069 | 0.0 | 66.24 Neigh | 0.02285 | 0.02285 | 0.02285 | 0.0 | 23.63 Comm | 0.0034869 | 0.0034869 | 0.0034869 | 0.0 | 3.61 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.08 Other | | 0.006215 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 54962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54962 -234.11677 -234.11677 -54.602544 27.278152 -15.325353 -175.76043 -234.11677 0 55000 -234.11878 -234.11878 6.2625077 10.702665 9.0673851 -0.98252696 -234.11878 0 55059 -234.11887 -234.11887 9.5726445 4.5703833 17.908549 6.2390011 -234.11887 0 Loop time of 0.191126 on 1 procs for 97 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 = -234.116765252 -234.118874879 -234.118874879 Force two-norm initial, final = 0.402679 0.0442112 Force max component initial, final = 0.386453 0.03937 Final line search alpha, max atom move = 0.0317501 0.00125 Iterations, force evaluations = 97 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14848 | 0.14848 | 0.14848 | 0.0 | 77.68 Neigh | 0.020993 | 0.020993 | 0.020993 | 0.0 | 10.98 Comm | 0.0060487 | 0.0060487 | 0.0060487 | 0.0 | 3.16 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.10 Other | | 0.0154 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 57 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 : 55059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55059 -234.15413 -234.15413 -48.445535 29.60184 2.3719194 -177.31036 -234.15413 0 55100 -234.15603 -234.15603 11.034846 -2.6369113 -7.194938 42.936388 -234.15603 0 55126 -234.15655 -234.15655 -7.6122168 -15.303341 -2.6044212 -4.9288887 -234.15655 0 Loop time of 0.0983579 on 1 procs for 67 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.154131611 -234.156552717 -234.156552717 Force two-norm initial, final = 0.404608 0.038032 Force max component initial, final = 0.389783 0.0336277 Final line search alpha, max atom move = 9.94338e-06 3.34373e-07 Iterations, force evaluations = 67 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064397 | 0.064397 | 0.064397 | 0.0 | 65.47 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 24.32 Comm | 0.0036106 | 0.0036106 | 0.0036106 | 0.0 | 3.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.08 Other | | 0.006332 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55126 -234.18928 -234.18928 -65.817097 0.28229248 -17.589272 -180.14431 -234.18928 0 55166 -234.19091 -234.19091 9.8622674 3.4974797 7.969203 18.12012 -234.19091 0 Loop time of 0.063767 on 1 procs for 40 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 = -234.189282219 -234.190912501 -234.190912501 Force two-norm initial, final = 0.406779 0.0471058 Force max component initial, final = 0.395957 0.0398375 Final line search alpha, max atom move = 3.83025e-06 1.52588e-07 Iterations, force evaluations = 40 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044304 | 0.044304 | 0.044304 | 0.0 | 69.48 Neigh | 0.012756 | 0.012756 | 0.012756 | 0.0 | 20.00 Comm | 0.0022466 | 0.0022466 | 0.0022466 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004402 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55166 -234.21825 -234.21825 -47.019229 3.2119623 -5.8220803 -138.44757 -234.21825 0 55177 -234.21918 -234.21918 17.994982 22.939161 14.309291 16.736495 -234.21918 0 Loop time of 0.0274141 on 1 procs for 11 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.218250939 -234.219178605 -234.219178605 Force two-norm initial, final = 0.312696 0.0762125 Force max component initial, final = 0.304244 0.0503955 Final line search alpha, max atom move = 1.87977e-06 9.4732e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020232 | 0.020232 | 0.020232 | 0.0 | 73.80 Neigh | 0.0044174 | 0.0044174 | 0.0044174 | 0.0 | 16.11 Comm | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001848 | | | 6.74 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: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 55177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55177 -234.23799 -234.23799 -31.336207 7.7257927 4.2736574 -106.00807 -234.23799 0 55200 -234.24047 -234.24047 10.041266 52.497788 -7.5053243 -14.868667 -234.24047 0 55203 -234.24048 -234.24048 12.162201 3.3854445 13.366209 19.73495 -234.24048 0 Loop time of 0.0601358 on 1 procs for 26 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.237991486 -234.240475986 -234.240475986 Force two-norm initial, final = 0.245943 0.0585758 Force max component initial, final = 0.232918 0.0433691 Final line search alpha, max atom move = 3.40689e-06 1.47754e-07 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040688 | 0.040688 | 0.040688 | 0.0 | 67.66 Neigh | 0.012677 | 0.012677 | 0.012677 | 0.0 | 21.08 Comm | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 3.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.004489 | | | 7.47 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 55203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55203 -234.24988 -234.24988 -23.963161 -21.4293 10.938372 -61.398553 -234.24988 0 55216 -234.25046 -234.25046 21.998815 23.881442 26.584446 15.530558 -234.25046 0 Loop time of 0.028826 on 1 procs for 13 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24988497 -234.250455282 -234.250455282 Force two-norm initial, final = 0.153 0.0891985 Force max component initial, final = 0.134886 0.0583931 Final line search alpha, max atom move = 7.87101e-07 4.59613e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021284 | 0.021284 | 0.021284 | 0.0 | 73.84 Neigh | 0.0045314 | 0.0045314 | 0.0045314 | 0.0 | 15.72 Comm | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002002 | | | 6.94 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55216 -234.24847 -234.24847 5.291422 -6.9962438 34.618532 -11.748022 -234.24847 0 55235 -234.24943 -234.24943 14.719241 14.950494 13.952993 15.254236 -234.24943 0 Loop time of 0.0313189 on 1 procs for 19 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248470974 -234.24942695 -234.24942695 Force two-norm initial, final = 0.0859146 0.0603597 Force max component initial, final = 0.0760441 0.0335092 Final line search alpha, max atom move = 2.73107e-06 9.15158e-08 Iterations, force evaluations = 19 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022834 | 0.022834 | 0.022834 | 0.0 | 72.91 Neigh | 0.0053632 | 0.0053632 | 0.0053632 | 0.0 | 17.12 Comm | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002037 | | | 6.50 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: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55235 -234.23596 -234.23596 18.489648 -21.830929 32.860391 44.439483 -234.23596 0 55240 -234.23598 -234.23598 11.633115 12.346086 11.732058 10.821201 -234.23598 0 Loop time of 0.0261071 on 1 procs for 5 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.235960986 -234.235984378 -234.235984378 Force two-norm initial, final = 0.135399 0.0568682 Force max component initial, final = 0.0976136 0.0271237 Final line search alpha, max atom move = 2.81282e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019348 | 0.019348 | 0.019348 | 0.0 | 74.11 Neigh | 0.0038235 | 0.0038235 | 0.0038235 | 0.0 | 14.65 Comm | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002011 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 55240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55240 -234.21253 -234.21253 33.651601 -30.637428 39.536791 92.055439 -234.21253 0 55265 -234.21382 -234.21382 -0.6961935 6.515298 -10.657307 2.053429 -234.21382 0 Loop time of 0.0488081 on 1 procs for 25 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212530615 -234.213823884 -234.213823884 Force two-norm initial, final = 0.242686 0.0334242 Force max component initial, final = 0.202208 0.0234081 Final line search alpha, max atom move = 6.85797e-06 1.60532e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033343 | 0.033343 | 0.033343 | 0.0 | 68.31 Neigh | 0.010293 | 0.010293 | 0.010293 | 0.0 | 21.09 Comm | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003411 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 55265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55265 -234.18466 -234.18466 35.048032 -37.173632 21.77061 120.54712 -234.18466 0 55291 -234.18529 -234.18529 3.8872931 5.129229 5.1088439 1.4238063 -234.18529 0 Loop time of 0.043314 on 1 procs for 26 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184663556 -234.185291977 -234.185291977 Force two-norm initial, final = 0.28629 0.0213263 Force max component initial, final = 0.264818 0.0112717 Final line search alpha, max atom move = 2.28309e-05 2.57342e-07 Iterations, force evaluations = 26 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028835 | 0.028835 | 0.028835 | 0.0 | 66.57 Neigh | 0.010027 | 0.010027 | 0.010027 | 0.0 | 23.15 Comm | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.00287 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 26 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 : 55291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55291 -234.15353 -234.15353 50.770119 -34.048324 39.774693 146.58399 -234.15353 0 55300 -234.15431 -234.15431 -18.910809 -8.2622209 -24.054475 -24.415731 -234.15431 0 55335 -234.15463 -234.15463 11.070372 2.4961286 16.024937 14.690052 -234.15463 0 Loop time of 0.0663261 on 1 procs for 44 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 = -234.153525005 -234.154625695 -234.154625695 Force two-norm initial, final = 0.348367 0.0484198 Force max component initial, final = 0.322046 0.0352101 Final line search alpha, max atom move = 3.90932e-06 1.37648e-07 Iterations, force evaluations = 44 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045886 | 0.045886 | 0.045886 | 0.0 | 69.18 Neigh | 0.01347 | 0.01347 | 0.01347 | 0.0 | 20.31 Comm | 0.0023022 | 0.0023022 | 0.0023022 | 0.0 | 3.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.09 Other | | 0.004577 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55335 -234.17347 -234.17347 -40.936216 -15.899978 12.116572 -119.02524 -234.17347 0 55348 -234.17415 -234.17415 2.3089517 5.389593 -4.5982895 6.1355515 -234.17415 0 Loop time of 0.0249 on 1 procs for 13 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.173465893 -234.174154456 -234.174154456 Force two-norm initial, final = 0.272067 0.0280984 Force max component initial, final = 0.261531 0.0134838 Final line search alpha, max atom move = 1.52588e-05 2.05747e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018642 | 0.018642 | 0.018642 | 0.0 | 74.87 Neigh | 0.0038359 | 0.0038359 | 0.0038359 | 0.0 | 15.41 Comm | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001601 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 55348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55348 -234.14635 -234.14635 55.103244 -24.153398 34.548586 154.91454 -234.14635 0 55370 -234.14724 -234.14724 0.92080238 8.4571689 -5.410372 -0.28438971 -234.14724 0 Loop time of 0.0375049 on 1 procs for 22 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.146345993 -234.147242746 -234.147242746 Force two-norm initial, final = 0.360854 0.0233826 Force max component initial, final = 0.340346 0.0185876 Final line search alpha, max atom move = 1.64182e-05 3.05176e-07 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026005 | 0.026005 | 0.026005 | 0.0 | 69.34 Neigh | 0.007865 | 0.007865 | 0.007865 | 0.0 | 20.97 Comm | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002313 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 Neighbor list builds = 22 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 : 55370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55370 -234.1231 -234.1231 56.124704 -11.887949 29.980024 150.28204 -234.1231 0 55400 -234.12435 -234.12435 -13.325221 11.103636 7.7633248 -58.842624 -234.12435 0 55423 -234.12444 -234.12444 10.482129 12.934428 -3.7949122 22.306872 -234.12444 0 Loop time of 0.0818141 on 1 procs for 53 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.123098529 -234.124435447 -234.124435447 Force two-norm initial, final = 0.345708 0.057411 Force max component initial, final = 0.330218 0.049009 Final line search alpha, max atom move = 2.75808e-06 1.35171e-07 Iterations, force evaluations = 53 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053365 | 0.053365 | 0.053365 | 0.0 | 65.23 Neigh | 0.020055 | 0.020055 | 0.020055 | 0.0 | 24.51 Comm | 0.0029891 | 0.0029891 | 0.0029891 | 0.0 | 3.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.09 Other | | 0.005304 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 55423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55423 -234.10635 -234.10635 61.259092 0.12320434 25.066037 158.58803 -234.10635 0 55442 -234.10715 -234.10715 5.5298959 4.3703401 3.6492603 8.5700872 -234.10715 0 Loop time of 0.0421021 on 1 procs for 19 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.106345301 -234.10715109 -234.10715109 Force two-norm initial, final = 0.358474 0.0267023 Force max component initial, final = 0.348521 0.0188307 Final line search alpha, max atom move = 1.53222e-05 2.88528e-07 Iterations, force evaluations = 19 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028884 | 0.028884 | 0.028884 | 0.0 | 68.60 Neigh | 0.0086644 | 0.0086644 | 0.0086644 | 0.0 | 20.58 Comm | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.003053 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 20 Dangerous builds = 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 : 55442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55442 -234.09497 -234.09497 49.047817 -1.8999231 25.815059 123.22831 -234.09497 0 55485 -234.09617 -234.09617 1.6123575 0.064245971 1.0217128 3.7511136 -234.09617 0 Loop time of 0.0680199 on 1 procs for 43 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 = -234.09497259 -234.096172147 -234.096172147 Force two-norm initial, final = 0.283453 0.0109926 Force max component initial, final = 0.270856 0.00824417 Final line search alpha, max atom move = 6.10352e-05 5.03184e-07 Iterations, force evaluations = 43 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04569 | 0.04569 | 0.04569 | 0.0 | 67.17 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 22.72 Comm | 0.0024934 | 0.0024934 | 0.0024934 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004328 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 55485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55485 -234.08972 -234.08972 33.593956 -1.1889158 15.762412 86.208373 -234.08972 0 55500 -234.09 -234.09 22.729963 14.769293 6.8832486 46.537348 -234.09 0 55511 -234.09006 -234.09006 -0.60788479 -1.4517795 -5.4570889 5.085214 -234.09006 0 Loop time of 0.0514359 on 1 procs for 26 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.089716104 -234.090060077 -234.090060077 Force two-norm initial, final = 0.196139 0.0222152 Force max component initial, final = 0.189514 0.0119977 Final line search alpha, max atom move = 1.31395e-05 1.57644e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033783 | 0.033783 | 0.033783 | 0.0 | 65.68 Neigh | 0.012429 | 0.012429 | 0.012429 | 0.0 | 24.16 Comm | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 3.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003313 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55511 -234.08753 -234.08753 19.122146 0.011257844 2.6378241 54.717357 -234.08753 0 55540 -234.08786 -234.08786 0.77151866 -5.2777998 0.41499257 7.1773633 -234.08786 0 Loop time of 0.047591 on 1 procs for 29 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.087526465 -234.087857583 -234.087857583 Force two-norm initial, final = 0.121678 0.0208523 Force max component initial, final = 0.120298 0.0157791 Final line search alpha, max atom move = 1.93405e-05 3.05176e-07 Iterations, force evaluations = 29 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032437 | 0.032437 | 0.032437 | 0.0 | 68.16 Neigh | 0.010357 | 0.010357 | 0.010357 | 0.0 | 21.76 Comm | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003091 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55540 -234.08794 -234.08794 8.0891212 -2.5312384 2.4795587 24.319043 -234.08794 0 55541 -234.08794 -234.08794 8.0891212 -2.5312384 2.4795587 24.319043 -234.08794 0 Loop time of 0.0125299 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.087940292 -234.087940292 -234.087940292 Force two-norm initial, final = 0.0547117 0.0547117 Force max component initial, final = 0.0534692 0.0534692 Final line search alpha, max atom move = 2.85375e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010647 | 0.010647 | 0.010647 | 0.0 | 84.97 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 5.42 Comm | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.10 Other | | 0.0008399 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 55541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55541 -234.09026 -234.09026 3.2461089 1.3540064 -1.3049174 9.6892377 -234.09026 0 55546 -234.09026 -234.09026 1.0264419 -0.44584679 -2.7348097 6.2599823 -234.09026 0 Loop time of 0.023428 on 1 procs for 5 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.090256746 -234.090256885 -234.090256885 Force two-norm initial, final = 0.024075 0.0183032 Force max component initial, final = 0.0213033 0.0137635 Final line search alpha, max atom move = 2.21728e-05 3.05176e-07 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018 | 0.018 | 0.018 | 0.0 | 76.83 Neigh | 0.0032117 | 0.0032117 | 0.0032117 | 0.0 | 13.71 Comm | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001475 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 55546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55546 -234.0954 -234.0954 -14.804217 6.1333938 -12.147808 -38.398237 -234.0954 0 55567 -234.09556 -234.09556 0.44974978 -1.7033013 -5.6205706 8.6731213 -234.09556 0 Loop time of 0.0398102 on 1 procs for 21 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.095395843 -234.095562452 -234.095562452 Force two-norm initial, final = 0.0949926 0.0247155 Force max component initial, final = 0.0844249 0.0190703 Final line search alpha, max atom move = 1.89937e-05 3.62215e-07 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02761 | 0.02761 | 0.02761 | 0.0 | 69.35 Neigh | 0.0083418 | 0.0083418 | 0.0083418 | 0.0 | 20.95 Comm | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.00246 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55567 -234.10476 -234.10476 -26.638397 8.2551844 -21.287336 -66.88304 -234.10476 0 55582 -234.10504 -234.10504 9.728077 9.9650124 5.5994297 13.619789 -234.10504 0 Loop time of 0.028791 on 1 procs for 15 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.104758666 -234.105035243 -234.105035243 Force two-norm initial, final = 0.159649 0.0414938 Force max component initial, final = 0.147046 0.0299455 Final line search alpha, max atom move = 5.09551e-06 1.52588e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020733 | 0.020733 | 0.020733 | 0.0 | 72.01 Neigh | 0.0052776 | 0.0052776 | 0.0052776 | 0.0 | 18.33 Comm | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001793 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 55582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55582 -234.11903 -234.11903 -26.913315 23.404635 -16.254866 -87.889714 -234.11903 0 55600 -234.11971 -234.11971 -4.2929185 7.939392 -6.0293381 -14.788809 -234.11971 0 55608 -234.11982 -234.11982 4.8126646 4.6446765 5.2533522 4.5399652 -234.11982 0 Loop time of 0.038811 on 1 procs for 26 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.119031161 -234.11982345 -234.11982345 Force two-norm initial, final = 0.210007 0.0219625 Force max component initial, final = 0.19321 0.0115475 Final line search alpha, max atom move = 1.32139e-05 1.52588e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029052 | 0.029052 | 0.029052 | 0.0 | 74.85 Neigh | 0.0060287 | 0.0060287 | 0.0060287 | 0.0 | 15.53 Comm | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 3.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002471 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 18 Dangerous builds = 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 : 55608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55608 -234.13893 -234.13893 -39.625629 21.039056 -22.698772 -117.21717 -234.13893 0 55628 -234.13999 -234.13999 14.774369 22.965676 15.243293 6.1141369 -234.13999 0 Loop time of 0.0425401 on 1 procs for 20 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.138931666 -234.139992948 -234.139992948 Force two-norm initial, final = 0.274736 0.0660029 Force max component initial, final = 0.257654 0.0504676 Final line search alpha, max atom move = 1.40297e-06 7.08043e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029117 | 0.029117 | 0.029117 | 0.0 | 68.45 Neigh | 0.0091915 | 0.0091915 | 0.0091915 | 0.0 | 21.61 Comm | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002728 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 22 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 : 55628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55628 -234.16386 -234.16386 -33.733132 44.662876 -18.061591 -127.80068 -234.16386 0 55669 -234.16514 -234.16514 13.069161 -0.62035191 16.008846 23.818988 -234.16514 0 Loop time of 0.0708761 on 1 procs for 41 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.163857476 -234.165143502 -234.165143502 Force two-norm initial, final = 0.305102 0.065212 Force max component initial, final = 0.280868 0.0523587 Final line search alpha, max atom move = 2.91428e-06 1.52588e-07 Iterations, force evaluations = 41 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047813 | 0.047813 | 0.047813 | 0.0 | 67.46 Neigh | 0.015918 | 0.015918 | 0.015918 | 0.0 | 22.46 Comm | 0.0025194 | 0.0025194 | 0.0025194 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.10 Other | | 0.004556 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55669 -234.19115 -234.19115 -32.491225 29.115926 -19.818724 -106.77088 -234.19115 0 55698 -234.19249 -234.19249 6.7850201 8.1033013 6.4203691 5.8313898 -234.19249 0 Loop time of 0.05531 on 1 procs for 29 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.191150092 -234.192491798 -234.192491798 Force two-norm initial, final = 0.257669 0.0298039 Force max component initial, final = 0.234617 0.0178009 Final line search alpha, max atom move = 1.21876e-05 2.1695e-07 Iterations, force evaluations = 29 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03714 | 0.03714 | 0.03714 | 0.0 | 67.15 Neigh | 0.012539 | 0.012539 | 0.012539 | 0.0 | 22.67 Comm | 0.0019076 | 0.0019076 | 0.0019076 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003678 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 28 Dangerous builds = 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 : 55698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55698 -234.21793 -234.21793 -30.940847 46.155239 -29.584734 -109.39304 -234.21793 0 55700 -234.21798 -234.21798 -13.272672 -12.17251 -22.193524 -5.4519826 -234.21798 0 55716 -234.21873 -234.21873 24.47192 34.882022 14.842549 23.691188 -234.21873 0 Loop time of 0.0387418 on 1 procs for 18 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217927729 -234.218732792 -234.218732792 Force two-norm initial, final = 0.273895 0.101481 Force max component initial, final = 0.240348 0.0766126 Final line search alpha, max atom move = 9.9584e-07 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028014 | 0.028014 | 0.028014 | 0.0 | 72.31 Neigh | 0.0067863 | 0.0067863 | 0.0067863 | 0.0 | 17.52 Comm | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 3.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.00262 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 19 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 : 55716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55716 -234.23941 -234.23941 -0.98401842 74.987476 -17.187405 -60.752125 -234.23941 0 55756 -234.24057 -234.24057 12.589161 23.946927 -5.0540355 18.874591 -234.24057 0 Loop time of 0.067281 on 1 procs for 40 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23940832 -234.24056904 -234.24056904 Force two-norm initial, final = 0.222713 0.069311 Force max component initial, final = 0.164731 0.0525903 Final line search alpha, max atom move = 1.44772e-06 7.61361e-08 Iterations, force evaluations = 40 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044636 | 0.044636 | 0.044636 | 0.0 | 66.34 Neigh | 0.016042 | 0.016042 | 0.016042 | 0.0 | 23.84 Comm | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004095 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 55756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55756 -234.25329 -234.25329 3.5967212 63.676396 -29.745346 -23.140886 -234.25329 0 55764 -234.25341 -234.25341 0.76415253 27.353506 -13.139311 -11.921737 -234.25341 0 Loop time of 0.0285189 on 1 procs for 8 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253289275 -234.253408407 -234.253408407 Force two-norm initial, final = 0.164379 0.0724204 Force max component initial, final = 0.139876 0.0600775 Final line search alpha, max atom move = 1.26993e-06 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022455 | 0.022455 | 0.022455 | 0.0 | 78.74 Neigh | 0.002939 | 0.002939 | 0.002939 | 0.0 | 10.31 Comm | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002235 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 55764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55764 -234.25498 -234.25498 12.443711 63.677585 -26.873082 0.52662908 -234.25498 0 55780 -234.25508 -234.25508 0.30769068 -5.2279925 -2.6231162 8.7741808 -234.25508 0 Loop time of 0.0273581 on 1 procs for 16 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254983536 -234.255078699 -234.255078699 Force two-norm initial, final = 0.152821 0.0254409 Force max component initial, final = 0.139878 0.0192757 Final line search alpha, max atom move = 1.58321e-05 3.05176e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021298 | 0.021298 | 0.021298 | 0.0 | 77.85 Neigh | 0.0033574 | 0.0033574 | 0.0033574 | 0.0 | 12.27 Comm | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001854 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 55780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55780 -234.24438 -234.24438 33.259479 25.360338 -4.7175116 79.135612 -234.24438 0 55800 -234.24476 -234.24476 -39.380088 -57.990414 -46.949821 -13.200029 -234.24476 0 55817 -234.2448 -234.2448 9.8898008 16.427419 17.6011 -4.3591167 -234.2448 0 Loop time of 0.0584259 on 1 procs for 37 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244378646 -234.24479958 -234.24479958 Force two-norm initial, final = 0.188516 0.0543384 Force max component initial, final = 0.17384 0.0386717 Final line search alpha, max atom move = 3.6317e-06 1.40444e-07 Iterations, force evaluations = 37 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039812 | 0.039812 | 0.039812 | 0.0 | 68.14 Neigh | 0.012946 | 0.012946 | 0.012946 | 0.0 | 22.16 Comm | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 3.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.00356 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 55817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55817 -234.22278 -234.22278 60.109472 36.904442 25.147756 118.27622 -234.22278 0 55842 -234.22353 -234.22353 7.4714232 8.1116017 6.4258797 7.8767881 -234.22353 0 Loop time of 0.0473621 on 1 procs for 25 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.222775995 -234.223526738 -234.223526738 Force two-norm initial, final = 0.28467 0.0320414 Force max component initial, final = 0.259837 0.0178234 Final line search alpha, max atom move = 8.51001e-06 1.51677e-07 Iterations, force evaluations = 25 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030936 | 0.030936 | 0.030936 | 0.0 | 65.32 Neigh | 0.011536 | 0.011536 | 0.011536 | 0.0 | 24.36 Comm | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003064 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55842 -234.19183 -234.19183 68.516478 13.220326 19.743513 172.5856 -234.19183 0 55858 -234.19352 -234.19352 21.353524 21.88215 13.768835 28.409586 -234.19352 0 Loop time of 0.030014 on 1 procs for 16 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.191828125 -234.193524946 -234.193524946 Force two-norm initial, final = 0.395138 0.0867339 Force max component initial, final = 0.379198 0.0624079 Final line search alpha, max atom move = 8.48162e-07 5.2932e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02138 | 0.02138 | 0.02138 | 0.0 | 71.23 Neigh | 0.0057452 | 0.0057452 | 0.0057452 | 0.0 | 19.14 Comm | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001854 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 18 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 : 55858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55858 -234.15504 -234.15504 85.685218 8.5692549 28.82752 219.65888 -234.15504 0 55876 -234.15744 -234.15744 3.0498946 -4.2557182 -2.5493887 15.954791 -234.15744 0 Loop time of 0.03809 on 1 procs for 18 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.155041758 -234.157438674 -234.157438674 Force two-norm initial, final = 0.500092 0.044449 Force max component initial, final = 0.482686 0.0350526 Final line search alpha, max atom move = 4.26687e-06 1.49565e-07 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025978 | 0.025978 | 0.025978 | 0.0 | 68.20 Neigh | 0.0083561 | 0.0083561 | 0.0083561 | 0.0 | 21.94 Comm | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.00238 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 26 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 : 55876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55876 -234.11518 -234.11518 66.716734 -32.735073 12.258549 220.62673 -234.11518 0 55900 -234.11876 -234.11876 -28.382108 -70.473484 -7.5580099 -7.1148307 -234.11876 0 55951 -234.11942 -234.11942 -1.3460511 0.58259719 -6.7231057 2.1023551 -234.11942 0 Loop time of 0.107856 on 1 procs for 75 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.115179702 -234.119418334 -234.119418334 Force two-norm initial, final = 0.504372 0.01683 Force max component initial, final = 0.484915 0.0147792 Final line search alpha, max atom move = 3.05176e-05 4.51025e-07 Iterations, force evaluations = 75 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073365 | 0.073365 | 0.073365 | 0.0 | 68.02 Neigh | 0.023362 | 0.023362 | 0.023362 | 0.0 | 21.66 Comm | 0.0040097 | 0.0040097 | 0.0040097 | 0.0 | 3.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.08 Other | | 0.007013 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 55951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55951 -234.07778 -234.07778 60.888613 -31.433204 7.8512635 206.24778 -234.07778 0 55985 -234.08004 -234.08004 -6.1008177 -5.2422683 -5.5520164 -7.5081684 -234.08004 0 Loop time of 0.0567329 on 1 procs for 34 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.077779051 -234.080039889 -234.080039889 Force two-norm initial, final = 0.470481 0.0268787 Force max component initial, final = 0.4534 0.0165011 Final line search alpha, max atom move = 1.96325e-05 3.23959e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036232 | 0.036232 | 0.036232 | 0.0 | 63.87 Neigh | 0.015002 | 0.015002 | 0.015002 | 0.0 | 26.44 Comm | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.003361 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 42 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 : 55985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55985 -234.04102 -234.04102 57.607187 -30.725229 10.679854 192.86694 -234.04102 0 56000 -234.04267 -234.04267 51.209482 72.390914 32.343191 48.894341 -234.04267 0 56021 -234.04323 -234.04323 8.5043262 10.546417 7.4531484 7.5134132 -234.04323 0 Loop time of 0.0502021 on 1 procs for 36 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.041020054 -234.043229334 -234.043229334 Force two-norm initial, final = 0.440526 0.0378887 Force max component initial, final = 0.424069 0.0231979 Final line search alpha, max atom move = 5.27204e-06 1.223e-07 Iterations, force evaluations = 36 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035056 | 0.035056 | 0.035056 | 0.0 | 69.83 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 20.44 Comm | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 3.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.003095 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 56021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56021 -234.00975 -234.00975 70.547289 -6.6177926 25.769678 192.48998 -234.00975 0 56090 -234.01201 -234.01201 10.602819 6.5041866 10.282303 15.021968 -234.01201 0 Loop time of 0.0799589 on 1 procs for 69 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.009749102 -234.012009783 -234.012009783 Force two-norm initial, final = 0.434107 0.0443616 Force max component initial, final = 0.423314 0.0330301 Final line search alpha, max atom move = 5.27397e-06 1.742e-07 Iterations, force evaluations = 69 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056357 | 0.056357 | 0.056357 | 0.0 | 70.48 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 19.94 Comm | 0.0027013 | 0.0027013 | 0.0027013 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.07 Other | | 0.004901 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 56090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56090 -233.98503 -233.98503 64.214923 -9.76241 29.397056 173.01012 -233.98503 0 56100 -233.98601 -233.98601 7.1140062 11.448151 11.714535 -1.8206669 -233.98601 0 56137 -233.9864 -233.9864 7.360657 6.5424451 7.9796507 7.559875 -233.9864 0 Loop time of 0.071053 on 1 procs for 47 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.985025276 -233.986403687 -233.986403687 Force two-norm initial, final = 0.395244 0.0292121 Force max component initial, final = 0.380548 0.0175551 Final line search alpha, max atom move = 1.35164e-05 2.37282e-07 Iterations, force evaluations = 47 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046364 | 0.046364 | 0.046364 | 0.0 | 65.25 Neigh | 0.01768 | 0.01768 | 0.01768 | 0.0 | 24.88 Comm | 0.0025823 | 0.0025823 | 0.0025823 | 0.0 | 3.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.00435 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 56137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56137 -233.96608 -233.96608 46.381976 -14.108043 25.521549 127.73242 -233.96608 0 56200 -233.96701 -233.96701 -10.135002 11.809585 -27.580409 -14.63418 -233.96701 0 56205 -233.96705 -233.96705 14.106842 14.548359 21.408025 6.3641419 -233.96705 0 Loop time of 0.105883 on 1 procs for 68 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.966078291 -233.967053926 -233.967053926 Force two-norm initial, final = 0.29365 0.0617707 Force max component initial, final = 0.281008 0.0471033 Final line search alpha, max atom move = 2.4549e-06 1.15634e-07 Iterations, force evaluations = 68 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070535 | 0.070535 | 0.070535 | 0.0 | 66.62 Neigh | 0.024314 | 0.024314 | 0.024314 | 0.0 | 22.96 Comm | 0.0038624 | 0.0038624 | 0.0038624 | 0.0 | 3.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.08 Other | | 0.007065 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 56205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56205 -233.95293 -233.95293 37.582453 -8.9142176 35.25276 86.408818 -233.95293 0 56231 -233.95323 -233.95323 4.3298498 4.4637293 2.7679161 5.7579038 -233.95323 0 Loop time of 0.0498371 on 1 procs for 26 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.952932517 -233.953231483 -233.953231483 Force two-norm initial, final = 0.208347 0.0196959 Force max component initial, final = 0.190121 0.0126681 Final line search alpha, max atom move = 1.64146e-05 2.07942e-07 Iterations, force evaluations = 26 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033834 | 0.033834 | 0.033834 | 0.0 | 67.89 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 21.49 Comm | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003491 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 56231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56231 -233.94456 -233.94456 16.278627 -15.080081 11.711545 52.204416 -233.94456 0 56241 -233.94466 -233.94466 11.727866 18.1103 7.3895388 9.683759 -233.94466 0 Loop time of 0.0244429 on 1 procs for 10 steps with 116 atoms 114.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.94456148 -233.944659564 -233.944659564 Force two-norm initial, final = 0.123976 0.0504062 Force max component initial, final = 0.114874 0.0398568 Final line search alpha, max atom move = 3.8284e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018785 | 0.018785 | 0.018785 | 0.0 | 76.85 Neigh | 0.0032222 | 0.0032222 | 0.0032222 | 0.0 | 13.18 Comm | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.001653 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 10 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 : 56241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56241 -233.94139 -233.94139 16.196538 9.9035585 10.79654 27.889516 -233.94139 0 56242 -233.94139 -233.94139 16.196538 9.9035585 10.79654 27.889516 -233.94139 0 Loop time of 0.0125301 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.941385343 -233.941385343 -233.941385343 Force two-norm initial, final = 0.0706337 0.0706337 Force max component initial, final = 0.0613716 0.0613716 Final line search alpha, max atom move = 2.4863e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010636 | 0.010636 | 0.010636 | 0.0 | 84.88 Neigh | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 5.37 Comm | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.08 Other | | 0.0008836 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 56242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56242 -233.94346 -233.94346 15.514763 16.917442 8.4742148 21.152631 -233.94346 0 56243 -233.94346 -233.94346 15.514763 16.917442 8.4742148 21.152631 -233.94346 0 Loop time of 0.014801 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943457623 -233.943457623 -233.943457623 Force two-norm initial, final = 0.0640164 0.0640164 Force max component initial, final = 0.0465469 0.0465469 Final line search alpha, max atom move = 1.63908e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012284 | 0.012284 | 0.012284 | 0.0 | 83.00 Neigh | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 6.25 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001155 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 56243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56243 -233.95076 -233.95076 8.4449645 36.865461 0.50704531 -12.037613 -233.95076 0 56247 -233.95077 -233.95077 9.5316115 9.0924195 9.2786494 10.223766 -233.95077 0 Loop time of 0.015424 on 1 procs for 4 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.950763127 -233.950771653 -233.950771653 Force two-norm initial, final = 0.088347 0.0427037 Force max component initial, final = 0.0811233 0.0224991 Final line search alpha, max atom move = 4.49904e-06 1.01224e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01267 | 0.01267 | 0.01267 | 0.0 | 82.14 Neigh | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 8.35 Comm | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001026 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 56247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56247 -233.96301 -233.96301 -7.1206936 35.012958 -3.8087602 -52.566279 -233.96301 0 56268 -233.9634 -233.9634 2.7569986 3.0942614 2.1682088 3.0085257 -233.9634 0 Loop time of 0.035337 on 1 procs for 21 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.963011986 -233.963395982 -233.963395982 Force two-norm initial, final = 0.147188 0.0139123 Force max component initial, final = 0.115673 0.00680783 Final line search alpha, max atom move = 6.10352e-05 4.15517e-07 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025345 | 0.025345 | 0.025345 | 0.0 | 71.72 Neigh | 0.0065811 | 0.0065811 | 0.0065811 | 0.0 | 18.62 Comm | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002198 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 56268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56268 -233.98076 -233.98076 -27.971258 27.16128 -15.236887 -95.838166 -233.98076 0 56280 -233.98113 -233.98113 3.4005717 -1.4682709 1.7133784 9.9566077 -233.98113 0 Loop time of 0.0333281 on 1 procs for 12 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.980764953 -233.981130191 -233.981130191 Force two-norm initial, final = 0.226582 0.0269471 Force max component initial, final = 0.210882 0.0219117 Final line search alpha, max atom move = 1.39275e-05 3.05176e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022608 | 0.022608 | 0.022608 | 0.0 | 67.83 Neigh | 0.0072687 | 0.0072687 | 0.0072687 | 0.0 | 21.81 Comm | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002245 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 56280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56280 -234.00339 -234.00339 -42.126999 15.92489 -18.234798 -124.07109 -234.00339 0 56300 -234.00453 -234.00453 5.716969 4.5936897 2.7854615 9.7717557 -234.00453 0 56309 -234.00465 -234.00465 0.64786979 0.24357515 -1.2839806 2.9840148 -234.00465 0 Loop time of 0.045625 on 1 procs for 29 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00338873 -234.004645673 -234.004645673 Force two-norm initial, final = 0.286483 0.0115149 Force max component initial, final = 0.272979 0.00656602 Final line search alpha, max atom move = 6.10352e-05 4.00758e-07 Iterations, force evaluations = 29 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030248 | 0.030248 | 0.030248 | 0.0 | 66.30 Neigh | 0.010987 | 0.010987 | 0.010987 | 0.0 | 24.08 Comm | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 3.56 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.00271 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 32 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 : 56309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56309 -234.03252 -234.03252 -57.146076 13.150113 -21.434379 -163.15396 -234.03252 0 56331 -234.03376 -234.03376 2.1054573 2.5482603 -5.2793835 9.0474951 -234.03376 0 Loop time of 0.0437379 on 1 procs for 22 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.032522675 -234.033759844 -234.033759844 Force two-norm initial, final = 0.370839 0.0300812 Force max component initial, final = 0.358911 0.0199066 Final line search alpha, max atom move = 1.52588e-05 3.0375e-07 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031026 | 0.031026 | 0.031026 | 0.0 | 70.94 Neigh | 0.0083656 | 0.0083656 | 0.0083656 | 0.0 | 19.13 Comm | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.07 Other | | 0.002822 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56331 -234.0661 -234.0661 -60.724246 17.412148 -23.737137 -175.84775 -234.0661 0 56353 -234.06799 -234.06799 2.2514038 4.5277239 1.5957764 0.63071099 -234.06799 0 Loop time of 0.0374091 on 1 procs for 22 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.066104876 -234.067990005 -234.067990005 Force two-norm initial, final = 0.400766 0.0251797 Force max component initial, final = 0.38676 0.00995451 Final line search alpha, max atom move = 1.52588e-05 1.51894e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026219 | 0.026219 | 0.026219 | 0.0 | 70.09 Neigh | 0.0076101 | 0.0076101 | 0.0076101 | 0.0 | 20.34 Comm | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002234 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 56353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56353 -234.10281 -234.10281 -59.73498 25.589828 -14.283515 -190.51125 -234.10281 0 56400 -234.10638 -234.10638 40.126911 87.938068 -5.6392532 38.081918 -234.10638 0 56412 -234.1065 -234.1065 0.8228338 1.0089099 0.25659564 1.2029958 -234.1065 0 Loop time of 0.0977099 on 1 procs for 59 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.102809614 -234.106504036 -234.106504036 Force two-norm initial, final = 0.435277 0.0110322 Force max component initial, final = 0.418927 0.00264592 Final line search alpha, max atom move = 6.10352e-05 1.61494e-07 Iterations, force evaluations = 59 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066723 | 0.066723 | 0.066723 | 0.0 | 68.29 Neigh | 0.020521 | 0.020521 | 0.020521 | 0.0 | 21.00 Comm | 0.0034087 | 0.0034087 | 0.0034087 | 0.0 | 3.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.10 Other | | 0.006939 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 56412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56412 -234.14281 -234.14281 -61.779402 23.832661 -14.239309 -194.93156 -234.14281 0 56429 -234.1442 -234.1442 21.147434 19.867323 19.218251 24.356727 -234.1442 0 Loop time of 0.037034 on 1 procs for 17 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.142812412 -234.144200987 -234.144200987 Force two-norm initial, final = 0.442495 0.0883163 Force max component initial, final = 0.428556 0.0535634 Final line search alpha, max atom move = 8.74525e-07 4.68425e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026426 | 0.026426 | 0.026426 | 0.0 | 71.36 Neigh | 0.0068669 | 0.0068669 | 0.0068669 | 0.0 | 18.54 Comm | 0.001281 | 0.001281 | 0.001281 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002428 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 56429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56429 -234.17668 -234.17668 -41.146985 30.936767 5.2217535 -159.59948 -234.17668 0 56456 -234.18041 -234.18041 2.5317777 5.3502383 6.2784446 -4.0333499 -234.18041 0 Loop time of 0.053448 on 1 procs for 27 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.176682934 -234.180407751 -234.180407751 Force two-norm initial, final = 0.37611 0.0357498 Force max component initial, final = 0.350802 0.0137978 Final line search alpha, max atom move = 5.52942e-06 7.62939e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036749 | 0.036749 | 0.036749 | 0.0 | 68.76 Neigh | 0.011037 | 0.011037 | 0.011037 | 0.0 | 20.65 Comm | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.10 Other | | 0.003694 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56456 -234.20887 -234.20887 -61.377539 -0.36495557 -7.1616746 -176.60599 -234.20887 0 56487 -234.21216 -234.21216 8.6686224 13.365469 3.7701032 8.8702949 -234.21216 0 Loop time of 0.060035 on 1 procs for 31 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 = -234.208869263 -234.212161699 -234.212161699 Force two-norm initial, final = 0.402636 0.0494693 Force max component initial, final = 0.388123 0.0293616 Final line search alpha, max atom move = 2.59843e-06 7.62939e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041531 | 0.041531 | 0.041531 | 0.0 | 69.18 Neigh | 0.012069 | 0.012069 | 0.012069 | 0.0 | 20.10 Comm | 0.0020964 | 0.0020964 | 0.0020964 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.10 Other | | 0.004281 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 56487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56487 -234.23521 -234.23521 -52.861603 -8.7461402 -6.3600258 -143.47864 -234.23521 0 56500 -234.23642 -234.23642 142.27677 59.461095 114.93852 252.43069 -234.23642 0 56534 -234.23792 -234.23792 9.467299 23.288309 -13.695549 18.809138 -234.23792 0 Loop time of 0.0756612 on 1 procs for 47 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 = -234.235206211 -234.237922951 -234.237922951 Force two-norm initial, final = 0.324224 0.0747869 Force max component initial, final = 0.315252 0.0511564 Final line search alpha, max atom move = 1.49139e-06 7.62939e-08 Iterations, force evaluations = 47 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051538 | 0.051538 | 0.051538 | 0.0 | 68.12 Neigh | 0.016069 | 0.016069 | 0.016069 | 0.0 | 21.24 Comm | 0.002697 | 0.002697 | 0.002697 | 0.0 | 3.56 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.08 Other | | 0.005269 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 38 Dangerous builds = 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 : 56534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56534 -234.2518 -234.2518 -38.973572 -10.195718 -15.23447 -91.490529 -234.2518 0 56564 -234.25243 -234.25243 10.664186 7.8358365 11.819245 12.337477 -234.25243 0 Loop time of 0.0521231 on 1 procs for 30 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251803471 -234.252433587 -234.252433587 Force two-norm initial, final = 0.21171 0.0444519 Force max component initial, final = 0.200988 0.0271057 Final line search alpha, max atom move = 5.62936e-06 1.52588e-07 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033704 | 0.033704 | 0.033704 | 0.0 | 64.66 Neigh | 0.012892 | 0.012892 | 0.012892 | 0.0 | 24.73 Comm | 0.001967 | 0.001967 | 0.001967 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003517 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 56564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56564 -234.25495 -234.25495 -17.559654 -32.474005 22.055462 -42.260419 -234.25495 0 56576 -234.25515 -234.25515 8.3832156 9.608389 6.7799031 8.7613545 -234.25515 0 Loop time of 0.026967 on 1 procs for 12 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25494532 -234.255150618 -234.255150618 Force two-norm initial, final = 0.128583 0.0393581 Force max component initial, final = 0.0928264 0.0211057 Final line search alpha, max atom move = 7.2297e-06 1.52588e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019974 | 0.019974 | 0.019974 | 0.0 | 74.07 Neigh | 0.0041761 | 0.0041761 | 0.0041761 | 0.0 | 15.49 Comm | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001876 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 56576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56576 -234.24591 -234.24591 2.9470604 -35.166548 29.459902 14.547828 -234.24591 0 56593 -234.24616 -234.24616 2.9451214 7.8255014 -2.8676164 3.8774793 -234.24616 0 Loop time of 0.035161 on 1 procs for 17 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245911842 -234.246161229 -234.246161229 Force two-norm initial, final = 0.109535 0.0282508 Force max component initial, final = 0.0772393 0.0171911 Final line search alpha, max atom move = 1.04676e-05 1.7995e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027476 | 0.027476 | 0.027476 | 0.0 | 78.14 Neigh | 0.0038459 | 0.0038459 | 0.0038459 | 0.0 | 10.94 Comm | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.002698 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 56593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56593 -234.22673 -234.22673 18.347922 -40.023362 29.829611 65.237517 -234.22673 0 56600 -234.22707 -234.22707 -67.700404 -58.491387 -82.117687 -62.492137 -234.22707 0 56605 -234.22709 -234.22709 1.5977309 2.2522792 1.9462125 0.59470107 -234.22709 0 Loop time of 0.034966 on 1 procs for 12 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226726924 -234.227090735 -234.227090735 Force two-norm initial, final = 0.186649 0.0180822 Force max component initial, final = 0.143287 0.00494823 Final line search alpha, max atom move = 3.05176e-05 1.51008e-07 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022825 | 0.022825 | 0.022825 | 0.0 | 65.28 Neigh | 0.0085893 | 0.0085893 | 0.0085893 | 0.0 | 24.56 Comm | 0.001277 | 0.001277 | 0.001277 | 0.0 | 3.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002213 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56605 -234.20072 -234.20072 33.917309 -45.390045 40.78176 106.36021 -234.20072 0 56630 -234.20148 -234.20148 4.7186897 10.965669 0.56542892 2.6249715 -234.20148 0 Loop time of 0.0453401 on 1 procs for 25 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.200723907 -234.201481167 -234.201481167 Force two-norm initial, final = 0.274488 0.0295365 Force max component initial, final = 0.233619 0.0240954 Final line search alpha, max atom move = 1.26653e-05 3.05176e-07 Iterations, force evaluations = 25 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032972 | 0.032972 | 0.032972 | 0.0 | 72.72 Neigh | 0.0075397 | 0.0075397 | 0.0075397 | 0.0 | 16.63 Comm | 0.001502 | 0.001502 | 0.001502 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003289 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 56630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56630 -234.17229 -234.17229 49.821806 -30.189321 41.260636 138.3941 -234.17229 0 56647 -234.17309 -234.17309 23.832687 29.009666 19.342395 23.146001 -234.17309 0 Loop time of 0.0302999 on 1 procs for 17 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.17228918 -234.17308877 -234.17308877 Force two-norm initial, final = 0.329635 0.0932525 Force max component initial, final = 0.304008 0.0637482 Final line search alpha, max atom move = 8.96349e-07 5.71406e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022835 | 0.022835 | 0.022835 | 0.0 | 75.36 Neigh | 0.0045147 | 0.0045147 | 0.0045147 | 0.0 | 14.90 Comm | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.001974 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56647 -234.1929 -234.1929 -29.724625 10.310169 13.066148 -112.55019 -234.1929 0 56658 -234.19343 -234.19343 5.1413621 2.8354983 3.6010647 8.9875234 -234.19343 0 Loop time of 0.0299971 on 1 procs for 11 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.192899465 -234.193430846 -234.193430846 Force two-norm initial, final = 0.255855 0.0276678 Force max component initial, final = 0.247257 0.0197486 Final line search alpha, max atom move = 1.1751e-05 2.32065e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018776 | 0.018776 | 0.018776 | 0.0 | 62.59 Neigh | 0.0082734 | 0.0082734 | 0.0082734 | 0.0 | 27.58 Comm | 0.001128 | 0.001128 | 0.001128 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.001796 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 20 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 : 56658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56658 -234.16793 -234.16793 57.218361 -27.909517 48.604314 150.96029 -234.16793 0 56675 -234.16856 -234.16856 7.8321783 10.926339 5.735641 6.834555 -234.16856 0 Loop time of 0.0412669 on 1 procs for 17 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.167933256 -234.16855747 -234.16855747 Force two-norm initial, final = 0.359144 0.034401 Force max component initial, final = 0.331606 0.0240108 Final line search alpha, max atom move = 5.36795e-06 1.28889e-07 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029139 | 0.029139 | 0.029139 | 0.0 | 70.61 Neigh | 0.0077198 | 0.0077198 | 0.0077198 | 0.0 | 18.71 Comm | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002928 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 56675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56675 -234.14608 -234.14608 63.905611 -9.7682835 47.094551 154.39057 -234.14608 0 56700 -234.14739 -234.14739 -4.6790748 -4.6025716 -2.4893451 -6.9453078 -234.14739 0 56707 -234.14748 -234.14748 8.4682909 10.823009 -4.6268287 19.208693 -234.14748 0 Loop time of 0.0488892 on 1 procs for 32 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.146083549 -234.147478982 -234.147478982 Force two-norm initial, final = 0.362327 0.0527622 Force max component initial, final = 0.339187 0.0421952 Final line search alpha, max atom move = 3.61417e-06 1.525e-07 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033582 | 0.033582 | 0.033582 | 0.0 | 68.69 Neigh | 0.010551 | 0.010551 | 0.010551 | 0.0 | 21.58 Comm | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 3.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003036 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 56707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56707 -234.13048 -234.13048 62.642734 0.19482979 30.520052 157.21332 -234.13048 0 56747 -234.13174 -234.13174 0.72268019 -1.222074 0.39385815 2.9962564 -234.13174 0 Loop time of 0.058321 on 1 procs for 40 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.130476216 -234.131738993 -234.131738993 Force two-norm initial, final = 0.359822 0.0116687 Force max component initial, final = 0.345443 0.0065827 Final line search alpha, max atom move = 6.10352e-05 4.01776e-07 Iterations, force evaluations = 40 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040057 | 0.040057 | 0.040057 | 0.0 | 68.68 Neigh | 0.012533 | 0.012533 | 0.012533 | 0.0 | 21.49 Comm | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.07 Other | | 0.003653 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 35 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 : 56747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56747 -234.12087 -234.12087 47.829861 -3.0916012 27.472954 119.10823 -234.12087 0 56777 -234.12154 -234.12154 3.7873322 2.2654223 5.2470312 3.8495433 -234.12154 0 Loop time of 0.053246 on 1 procs for 30 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.120867883 -234.121540988 -234.121540988 Force two-norm initial, final = 0.27347 0.0192308 Force max component initial, final = 0.261763 0.0115332 Final line search alpha, max atom move = 3.05176e-05 3.51966e-07 Iterations, force evaluations = 30 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036713 | 0.036713 | 0.036713 | 0.0 | 68.95 Neigh | 0.010854 | 0.010854 | 0.010854 | 0.0 | 20.39 Comm | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.003781 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 56777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56777 -234.11574 -234.11574 41.066262 6.9075383 24.283021 92.008226 -234.11574 0 56800 -234.11612 -234.11612 40.851994 30.416167 72.834922 19.304894 -234.11612 0 56804 -234.11614 -234.11614 6.7035267 9.1392658 5.1038505 5.8674637 -234.11614 0 Loop time of 0.0508029 on 1 procs for 27 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.115738998 -234.116137082 -234.116137082 Force two-norm initial, final = 0.213977 0.0289196 Force max component initial, final = 0.202231 0.020091 Final line search alpha, max atom move = 1.17644e-05 2.36359e-07 Iterations, force evaluations = 27 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033324 | 0.033324 | 0.033324 | 0.0 | 65.60 Neigh | 0.012298 | 0.012298 | 0.012298 | 0.0 | 24.21 Comm | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003278 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 33 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 : 56804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56804 -234.11401 -234.11401 30.409446 15.251262 15.792627 60.18445 -234.11401 0 56823 -234.11415 -234.11415 2.5269826 2.4870702 3.344575 1.7493027 -234.11415 0 Loop time of 0.0424008 on 1 procs for 19 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.11400863 -234.114152191 -234.114152191 Force two-norm initial, final = 0.141925 0.0165591 Force max component initial, final = 0.132297 0.0073528 Final line search alpha, max atom move = 3.05176e-05 2.2439e-07 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029501 | 0.029501 | 0.029501 | 0.0 | 69.58 Neigh | 0.0084898 | 0.0084898 | 0.0084898 | 0.0 | 20.02 Comm | 0.001482 | 0.001482 | 0.001482 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.002888 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 56823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56823 -234.11434 -234.11434 10.616037 5.985425 5.7002488 20.162437 -234.11434 0 56826 -234.11434 -234.11434 7.9916107 3.6281692 3.3534187 16.993244 -234.11434 0 Loop time of 0.027328 on 1 procs for 3 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.114339493 -234.114339682 -234.114339682 Force two-norm initial, final = 0.0491802 0.0404643 Force max component initial, final = 0.0443242 0.0373572 Final line search alpha, max atom move = 4.08456e-06 1.52588e-07 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021233 | 0.021233 | 0.021233 | 0.0 | 77.70 Neigh | 0.0029547 | 0.0029547 | 0.0029547 | 0.0 | 10.81 Comm | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002259 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56826 -234.11646 -234.11646 0.86928166 4.2415742 -2.2698208 0.63609152 -234.11646 0 56827 -234.11646 -234.11646 0.86928166 4.2415742 -2.2698208 0.63609152 -234.11646 0 Loop time of 0.018281 on 1 procs for 1 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.116463729 -234.116463729 -234.116463729 Force two-norm initial, final = 0.020486 0.020486 Force max component initial, final = 0.00932454 0.00932454 Final line search alpha, max atom move = 1.52588e-05 1.42281e-07 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016188 | 0.016188 | 0.016188 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001603 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 56827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56827 -234.12113 -234.12113 -19.261336 5.646534 -15.40156 -48.028982 -234.12113 0 56860 -234.12149 -234.12149 2.1035639 2.4411959 -4.3282177 8.1977135 -234.12149 0 Loop time of 0.056392 on 1 procs for 33 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.12112726 -234.121487498 -234.121487498 Force two-norm initial, final = 0.119203 0.0216027 Force max component initial, final = 0.105585 0.0180224 Final line search alpha, max atom move = 1.96946e-05 3.54943e-07 Iterations, force evaluations = 33 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040696 | 0.040696 | 0.040696 | 0.0 | 72.17 Neigh | 0.0097151 | 0.0097151 | 0.0097151 | 0.0 | 17.23 Comm | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.004035 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 56860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56860 -234.13012 -234.13012 -29.1202 7.7721809 -24.922967 -70.209814 -234.13012 0 56871 -234.1304 -234.1304 3.3757492 1.7494078 10.130131 -1.7522913 -234.1304 0 Loop time of 0.0287299 on 1 procs for 11 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.130121706 -234.13039599 -234.13039599 Force two-norm initial, final = 0.169196 0.0259203 Force max component initial, final = 0.154336 0.0222673 Final line search alpha, max atom move = 1.78679e-05 3.97871e-07 Iterations, force evaluations = 11 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021008 | 0.021008 | 0.021008 | 0.0 | 73.12 Neigh | 0.0047023 | 0.0047023 | 0.0047023 | 0.0 | 16.37 Comm | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002069 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 56871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56871 -234.14352 -234.14352 -35.547237 12.959319 -16.895095 -102.70593 -234.14352 0 56885 -234.14417 -234.14417 7.047134 12.519642 -5.3513555 13.973115 -234.14417 0 Loop time of 0.033381 on 1 procs for 14 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.143522467 -234.144167975 -234.144167975 Force two-norm initial, final = 0.237227 0.0475344 Force max component initial, final = 0.225749 0.0307173 Final line search alpha, max atom move = 4.89373e-06 1.50322e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023895 | 0.023895 | 0.023895 | 0.0 | 71.58 Neigh | 0.0059786 | 0.0059786 | 0.0059786 | 0.0 | 17.91 Comm | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002347 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 56885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56885 -234.16196 -234.16196 -37.453228 28.913781 -38.288741 -102.98472 -234.16196 0 56899 -234.163 -234.163 18.616153 34.69612 20.532919 0.61941903 -234.163 0 Loop time of 0.0297332 on 1 procs for 14 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.161959097 -234.162996784 -234.162996784 Force two-norm initial, final = 0.257975 0.0940813 Force max component initial, final = 0.226333 0.076233 Final line search alpha, max atom move = 1.3663e-06 1.04157e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020878 | 0.020878 | 0.020878 | 0.0 | 70.22 Neigh | 0.0059323 | 0.0059323 | 0.0059323 | 0.0 | 19.95 Comm | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.001831 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 Neighbor list builds = 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 : 56899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56899 -234.185 -234.185 -28.14042 57.932757 -17.81715 -124.53687 -234.185 0 56900 -234.18508 -234.18508 59.260254 91.068197 55.506452 31.206115 -234.18508 0 56954 -234.18656 -234.18656 1.3256042 0.3773499 0.077093133 3.5223697 -234.18656 0 Loop time of 0.0845511 on 1 procs for 55 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.185004233 -234.186558543 -234.186558543 Force two-norm initial, final = 0.308977 0.0146017 Force max component initial, final = 0.273651 0.00774153 Final line search alpha, max atom move = 3.05176e-05 2.36253e-07 Iterations, force evaluations = 55 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057033 | 0.057033 | 0.057033 | 0.0 | 67.45 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 22.32 Comm | 0.0030577 | 0.0030577 | 0.0030577 | 0.0 | 3.62 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.08 Other | | 0.00551 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 56954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56954 -234.2107 -234.2107 -41.780419 33.819534 -41.882892 -117.2779 -234.2107 0 56965 -234.21122 -234.21122 6.2656316 -0.63857593 6.8442085 12.591262 -234.21122 0 Loop time of 0.0249729 on 1 procs for 11 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.210695394 -234.211219439 -234.211219439 Force two-norm initial, final = 0.288464 0.0358497 Force max component initial, final = 0.257672 0.0276693 Final line search alpha, max atom move = 6.60816e-06 1.82843e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017262 | 0.017262 | 0.017262 | 0.0 | 69.12 Neigh | 0.0053771 | 0.0053771 | 0.0053771 | 0.0 | 21.53 Comm | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001482 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56965 -234.23321 -234.23321 -26.658421 39.818029 -34.005622 -85.787671 -234.23321 0 56987 -234.23419 -234.23419 17.341767 18.502807 23.263473 10.259021 -234.23419 0 Loop time of 0.0383868 on 1 procs for 22 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.233209937 -234.234192195 -234.234192195 Force two-norm initial, final = 0.228544 0.070678 Force max component initial, final = 0.188461 0.0511072 Final line search alpha, max atom move = 2.41029e-06 1.23183e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026463 | 0.026463 | 0.026463 | 0.0 | 68.94 Neigh | 0.008347 | 0.008347 | 0.008347 | 0.0 | 21.74 Comm | 0.001292 | 0.001292 | 0.001292 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002248 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 25 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 : 56987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56987 -234.25089 -234.25089 -1.064034 63.77778 -13.312958 -53.656924 -234.25089 0 56989 -234.25092 -234.25092 4.2158674 4.0924083 -5.3721413 13.927335 -234.25092 0 Loop time of 0.017915 on 1 procs for 2 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250889015 -234.250915708 -234.250915708 Force two-norm initial, final = 0.189584 0.0521116 Force max component initial, final = 0.140092 0.0305985 Final line search alpha, max atom move = 3.58568e-06 1.09716e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014808 | 0.014808 | 0.014808 | 0.0 | 82.66 Neigh | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 7.13 Comm | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Other | | 0.001319 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56989 -234.25858 -234.25858 4.7288223 48.607726 -32.50307 -1.9181893 -234.25858 0 57000 -234.25912 -234.25912 -12.363123 -35.556408 -7.781233 6.2482715 -234.25912 0 57005 -234.25915 -234.25915 11.910888 15.313716 9.3723626 11.046586 -234.25915 0 Loop time of 0.0326838 on 1 procs for 16 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258584363 -234.259146597 -234.259146597 Force two-norm initial, final = 0.136311 0.0549292 Force max component initial, final = 0.106769 0.0336296 Final line search alpha, max atom move = 3.7981e-06 1.27729e-07 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023437 | 0.023437 | 0.023437 | 0.0 | 71.71 Neigh | 0.0059423 | 0.0059423 | 0.0059423 | 0.0 | 18.18 Comm | 0.001087 | 0.001087 | 0.001087 | 0.0 | 3.33 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002172 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 57005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57005 -234.25529 -234.25529 35.366448 60.068379 -6.7674523 52.798416 -234.25529 0 57010 -234.25529 -234.25529 13.701226 35.500137 -22.49044 28.093982 -234.25529 0 Loop time of 0.025161 on 1 procs for 5 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255288642 -234.255291875 -234.255291875 Force two-norm initial, final = 0.183438 0.122037 Force max component initial, final = 0.131938 0.0779763 Final line search alpha, max atom move = 4.89212e-07 3.8147e-08 Iterations, force evaluations = 5 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019175 | 0.019175 | 0.019175 | 0.0 | 76.21 Neigh | 0.0034714 | 0.0034714 | 0.0034714 | 0.0 | 13.80 Comm | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.001713 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 10 Dangerous builds = 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 : 57010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57010 -234.23866 -234.23866 59.701896 74.088275 -26.093636 131.11105 -234.23866 0 57032 -234.24049 -234.24049 -3.8073399 -0.3337707 -2.4327548 -8.6554941 -234.24049 0 Loop time of 0.037262 on 1 procs for 22 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.238662728 -234.240486747 -234.240486747 Force two-norm initial, final = 0.351632 0.0220118 Force max component initial, final = 0.287995 0.0190103 Final line search alpha, max atom move = 1.64205e-05 3.12158e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024825 | 0.024825 | 0.024825 | 0.0 | 66.62 Neigh | 0.0089118 | 0.0089118 | 0.0089118 | 0.0 | 23.92 Comm | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002141 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 27 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 : 57032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57032 -234.21391 -234.21391 57.494199 25.703198 4.2634475 142.51595 -234.21391 0 57059 -234.2151 -234.2151 7.8922958 1.8739759 15.983218 5.8196932 -234.2151 0 Loop time of 0.0455201 on 1 procs for 27 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.213908227 -234.215098397 -234.215098397 Force two-norm initial, final = 0.327483 0.03943 Force max component initial, final = 0.313097 0.0351226 Final line search alpha, max atom move = 5.09063e-06 1.78796e-07 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032266 | 0.032266 | 0.032266 | 0.0 | 70.88 Neigh | 0.0086958 | 0.0086958 | 0.0086958 | 0.0 | 19.10 Comm | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.002982 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 57059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57059 -234.18032 -234.18032 77.806757 10.823202 28.553338 194.04373 -234.18032 0 57076 -234.18196 -234.18196 35.327734 42.814331 17.172456 45.996415 -234.18196 0 Loop time of 0.037905 on 1 procs for 17 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.180323123 -234.181959157 -234.181959157 Force two-norm initial, final = 0.441398 0.144221 Force max component initial, final = 0.426355 0.101041 Final line search alpha, max atom move = 3.7754e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025794 | 0.025794 | 0.025794 | 0.0 | 68.05 Neigh | 0.0083725 | 0.0083725 | 0.0083725 | 0.0 | 22.09 Comm | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002389 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 24 Dangerous builds = 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 : 57076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57076 -234.14121 -234.14121 107.21575 32.414509 31.703547 257.52918 -234.14121 0 57100 -234.14382 -234.14382 9.423199 11.263008 1.7928223 15.213767 -234.14382 0 57200 -234.14382 -234.14382 9.0163257 10.849501 1.4483099 14.751167 -234.14382 0 57300 -234.14382 -234.14382 9.0162755 10.84945 1.4482676 14.751109 -234.14382 0 57306 -234.14382 -234.14382 9.0162755 10.84945 1.4482676 14.751109 -234.14382 0 Loop time of 0.740156 on 1 procs for 230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -234.141212918 -234.143824846 -234.143824846 Force two-norm initial, final = 0.585873 0.0480862 Force max component initial, final = 0.565913 0.0324072 Final line search alpha, max atom move = 0.0385717 0.00125 Iterations, force evaluations = 230 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49 | 0.49 | 0.49 | 0.0 | 66.20 Neigh | 0.1712 | 0.1712 | 0.1712 | 0.0 | 23.13 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 3.71 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.09 Other | | 0.05081 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 443 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57306 -234.1001 -234.1001 78.399773 -15.301505 15.562337 234.93849 -234.1001 0 57366 -234.10468 -234.10468 11.641494 12.497368 6.1947714 16.232342 -234.10468 0 Loop time of 0.0904639 on 1 procs for 60 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.100102237 -234.104675584 -234.104675584 Force two-norm initial, final = 0.533381 0.0480803 Force max component initial, final = 0.516399 0.0356702 Final line search alpha, max atom move = 2.8918e-06 1.03151e-07 Iterations, force evaluations = 60 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059186 | 0.059186 | 0.059186 | 0.0 | 65.43 Neigh | 0.022021 | 0.022021 | 0.022021 | 0.0 | 24.34 Comm | 0.0033183 | 0.0033183 | 0.0033183 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.005865 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 58 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57366 -234.06232 -234.06232 78.043582 -17.358068 20.206164 231.28265 -234.06232 0 57392 -234.06481 -234.06481 4.3248335 -1.7826178 -1.6290184 16.386137 -234.06481 0 Loop time of 0.044389 on 1 procs for 26 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 = -234.062318007 -234.064807577 -234.064807577 Force two-norm initial, final = 0.523907 0.0403869 Force max component initial, final = 0.508461 0.0360163 Final line search alpha, max atom move = 4.94541e-06 1.78115e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029513 | 0.029513 | 0.029513 | 0.0 | 66.49 Neigh | 0.010607 | 0.010607 | 0.010607 | 0.0 | 23.90 Comm | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002652 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 32 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 : 57392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57392 -234.02565 -234.02565 70.391891 -25.592817 13.975304 222.79318 -234.02565 0 57400 -234.02708 -234.02708 56.533268 90.657339 -22.786775 101.72924 -234.02708 0 57487 -234.02889 -234.02889 12.950203 14.892141 5.7861005 18.172368 -234.02889 0 Loop time of 0.150547 on 1 procs for 95 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.025645914 -234.028890681 -234.028890681 Force two-norm initial, final = 0.503919 0.0538374 Force max component initial, final = 0.489904 0.0399504 Final line search alpha, max atom move = 3.81944e-06 1.52588e-07 Iterations, force evaluations = 95 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097171 | 0.097171 | 0.097171 | 0.0 | 64.55 Neigh | 0.038034 | 0.038034 | 0.038034 | 0.0 | 25.26 Comm | 0.0055342 | 0.0055342 | 0.0055342 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.08 Other | | 0.009668 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 96 Dangerous builds = 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 : 57487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57487 -233.99552 -233.99552 75.635823 -1.7631199 23.584021 205.08657 -233.99552 0 57500 -233.99681 -233.99681 -118.24712 -145.9331 -142.73584 -66.07241 -233.99681 0 57513 -233.99708 -233.99708 5.946991 8.7442545 -0.39267484 9.4893934 -233.99708 0 Loop time of 0.0510609 on 1 procs for 26 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.995524615 -233.997078809 -233.997078809 Force two-norm initial, final = 0.462844 0.0317649 Force max component initial, final = 0.451055 0.0208669 Final line search alpha, max atom move = 6.87838e-06 1.43531e-07 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034827 | 0.034827 | 0.034827 | 0.0 | 68.21 Neigh | 0.010851 | 0.010851 | 0.010851 | 0.0 | 21.25 Comm | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 3.51 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003531 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 57513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57513 -233.97012 -233.97012 58.711472 -8.4381667 18.281017 166.29157 -233.97012 0 57548 -233.97126 -233.97126 3.3719686 10.333637 -0.49496994 0.27723838 -233.97126 0 Loop time of 0.0649989 on 1 procs for 35 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 = -233.970119821 -233.971260234 -233.971260234 Force two-norm initial, final = 0.374641 0.0253662 Force max component initial, final = 0.365812 0.0227397 Final line search alpha, max atom move = 1.34204e-05 3.05176e-07 Iterations, force evaluations = 35 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0431 | 0.0431 | 0.0431 | 0.0 | 66.31 Neigh | 0.015234 | 0.015234 | 0.015234 | 0.0 | 23.44 Comm | 0.0023363 | 0.0023363 | 0.0023363 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.004279 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 34 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 : 57548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57548 -233.95046 -233.95046 41.45078 -11.973106 16.430428 119.89502 -233.95046 0 57564 -233.95114 -233.95114 33.451145 46.004181 25.356438 28.992817 -233.95114 0 Loop time of 0.0287199 on 1 procs for 16 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.950456182 -233.951136981 -233.951136981 Force two-norm initial, final = 0.273817 0.133052 Force max component initial, final = 0.263793 0.101243 Final line search alpha, max atom move = 5.69343e-07 5.76419e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021269 | 0.021269 | 0.021269 | 0.0 | 74.06 Neigh | 0.0046408 | 0.0046408 | 0.0046408 | 0.0 | 16.16 Comm | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001854 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57564 -233.93618 -233.93618 56.647196 21.298275 38.476276 110.16704 -233.93618 0 57600 -233.93717 -233.93717 1.1387236 29.009804 -25.623507 0.029874014 -233.93717 0 57608 -233.93729 -233.93729 2.329096 6.5081335 3.5356666 -3.0565122 -233.93729 0 Loop time of 0.0752611 on 1 procs for 44 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.936183478 -233.937290396 -233.937290396 Force two-norm initial, final = 0.264619 0.0205078 Force max component initial, final = 0.242403 0.0143229 Final line search alpha, max atom move = 1.52588e-05 2.18549e-07 Iterations, force evaluations = 44 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0496 | 0.0496 | 0.0496 | 0.0 | 65.90 Neigh | 0.017836 | 0.017836 | 0.017836 | 0.0 | 23.70 Comm | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.08 Other | | 0.005032 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 43 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 : 57608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57608 -233.92823 -233.92823 13.921187 -13.055989 11.769008 43.050542 -233.92823 0 57638 -233.92847 -233.92847 3.8470368 4.3269166 7.3054775 -0.091283758 -233.92847 0 Loop time of 0.050101 on 1 procs for 30 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.928233352 -233.928470064 -233.928470064 Force two-norm initial, final = 0.105269 0.0219506 Force max component initial, final = 0.0947397 0.0160772 Final line search alpha, max atom move = 1.89818e-05 3.05176e-07 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034377 | 0.034377 | 0.034377 | 0.0 | 68.62 Neigh | 0.010738 | 0.010738 | 0.010738 | 0.0 | 21.43 Comm | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.10 Other | | 0.003199 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 31 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 : 57638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57638 -233.92512 -233.92512 8.0712443 -3.2883002 10.190283 17.31175 -233.92512 0 57669 -233.92542 -233.92542 3.6239939 4.9486212 4.1917657 1.7315948 -233.92542 0 Loop time of 0.048444 on 1 procs for 31 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 = -233.925118853 -233.925423594 -233.925423594 Force two-norm initial, final = 0.0464118 0.0175909 Force max component initial, final = 0.0380989 0.0108912 Final line search alpha, max atom move = 2.71881e-05 2.96112e-07 Iterations, force evaluations = 31 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032425 | 0.032425 | 0.032425 | 0.0 | 66.93 Neigh | 0.011359 | 0.011359 | 0.011359 | 0.0 | 23.45 Comm | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.002929 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 57669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57669 -233.92777 -233.92777 2.1792044 12.243332 1.5615329 -7.2672519 -233.92777 0 57673 -233.92777 -233.92777 4.8546545 6.7501986 7.0984558 0.71530922 -233.92777 0 Loop time of 0.017705 on 1 procs for 4 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.927771883 -233.927773209 -233.927773209 Force two-norm initial, final = 0.033271 0.0240208 Force max component initial, final = 0.026945 0.0156224 Final line search alpha, max atom move = 1.71429e-05 2.67813e-07 Iterations, force evaluations = 4 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013863 | 0.013863 | 0.013863 | 0.0 | 78.30 Neigh | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 11.05 Comm | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001328 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 57673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57673 -233.93561 -233.93561 -3.0794325 26.839394 -0.9137913 -35.1639 -233.93561 0 57680 -233.93569 -233.93569 -4.4877601 -1.2906909 -5.5348419 -6.6377474 -233.93569 0 Loop time of 0.027189 on 1 procs for 7 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.935609277 -233.935694545 -233.935694545 Force two-norm initial, final = 0.099895 0.0212658 Force max component initial, final = 0.077388 0.0146092 Final line search alpha, max atom move = 3.05176e-05 4.45839e-07 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022496 | 0.022496 | 0.022496 | 0.0 | 82.74 Neigh | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 6.07 Comm | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002231 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 57680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57680 -233.94872 -233.94872 -22.105506 25.111323 -18.567604 -72.860237 -233.94872 0 57698 -233.94895 -233.94895 4.8594633 3.425986 5.8634133 5.2889907 -233.94895 0 Loop time of 0.035424 on 1 procs for 18 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.94871526 -233.94894997 -233.94894997 Force two-norm initial, final = 0.177053 0.0215048 Force max component initial, final = 0.160348 0.0129036 Final line search alpha, max atom move = 2.13961e-05 2.76087e-07 Iterations, force evaluations = 18 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024388 | 0.024388 | 0.024388 | 0.0 | 68.85 Neigh | 0.0073318 | 0.0073318 | 0.0073318 | 0.0 | 20.70 Comm | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002405 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 57698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57698 -233.96686 -233.96686 -26.017556 28.201705 -11.302495 -94.951879 -233.96686 0 57700 -233.96691 -233.96691 -11.492667 -12.359287 -17.457978 -4.6607372 -233.96691 0 57737 -233.96746 -233.96746 13.189102 9.2993648 18.109085 12.158858 -233.96746 0 Loop time of 0.0930529 on 1 procs for 39 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.966862187 -233.967463104 -233.967463104 Force two-norm initial, final = 0.225464 0.0529084 Force max component initial, final = 0.208949 0.0398477 Final line search alpha, max atom move = 2.95304e-06 1.17672e-07 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067751 | 0.067751 | 0.067751 | 0.0 | 72.81 Neigh | 0.016781 | 0.016781 | 0.016781 | 0.0 | 18.03 Comm | 0.002619 | 0.002619 | 0.002619 | 0.0 | 2.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.06 Other | | 0.005835 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 57737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57737 -233.9904 -233.9904 -32.895123 27.370055 -1.625885 -124.42954 -233.9904 0 57752 -233.99118 -233.99118 25.506127 33.605547 13.0467 29.866134 -233.99118 0 Loop time of 0.033438 on 1 procs for 15 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.990397475 -233.991176695 -233.991176695 Force two-norm initial, final = 0.288221 0.105276 Force max component initial, final = 0.273782 0.0739225 Final line search alpha, max atom move = 6.57896e-07 4.86333e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023098 | 0.023098 | 0.023098 | 0.0 | 69.08 Neigh | 0.0070405 | 0.0070405 | 0.0070405 | 0.0 | 21.06 Comm | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002118 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 20 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 : 57752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57752 -234.01865 -234.01865 -32.1711 45.743416 -6.8318 -135.42492 -234.01865 0 57777 -234.02077 -234.02077 8.3898163 2.7495161 10.836962 11.582971 -234.02077 0 Loop time of 0.049901 on 1 procs for 25 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.018653469 -234.020766551 -234.020766551 Force two-norm initial, final = 0.326639 0.0436992 Force max component initial, final = 0.297923 0.0254852 Final line search alpha, max atom move = 5.98731e-06 1.52588e-07 Iterations, force evaluations = 25 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034795 | 0.034795 | 0.034795 | 0.0 | 69.73 Neigh | 0.010006 | 0.010006 | 0.010006 | 0.0 | 20.05 Comm | 0.0016673 | 0.0016673 | 0.0016673 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.00339 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 57777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57777 -234.0535 -234.0535 -56.025158 17.255945 -6.9800876 -178.35133 -234.0535 0 57800 -234.05535 -234.05535 -8.2001887 -6.0629045 5.4973341 -24.034996 -234.05535 0 57874 -234.05613 -234.05613 3.0572202 0.20507048 -4.0540461 13.020636 -234.05613 0 Loop time of 0.146904 on 1 procs for 97 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.053497354 -234.056134272 -234.056134272 Force two-norm initial, final = 0.403041 0.0304617 Force max component initial, final = 0.392289 0.0286456 Final line search alpha, max atom move = 9.56652e-06 2.74039e-07 Iterations, force evaluations = 97 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096537 | 0.096537 | 0.096537 | 0.0 | 65.71 Neigh | 0.035891 | 0.035891 | 0.035891 | 0.0 | 24.43 Comm | 0.0052278 | 0.0052278 | 0.0052278 | 0.0 | 3.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.08 Other | | 0.009109 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 87 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 : 57874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57874 -234.09218 -234.09218 -62.216315 21.129001 -19.14905 -188.6289 -234.09218 0 57899 -234.09398 -234.09398 14.667616 17.73781 -2.4296009 28.694638 -234.09398 0 Loop time of 0.0418849 on 1 procs for 25 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.092183705 -234.093981663 -234.093981663 Force two-norm initial, final = 0.430097 0.0769766 Force max component initial, final = 0.41481 0.0631179 Final line search alpha, max atom move = 1.54071e-06 9.72461e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028527 | 0.028527 | 0.028527 | 0.0 | 68.11 Neigh | 0.0094676 | 0.0094676 | 0.0094676 | 0.0 | 22.60 Comm | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.002438 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57899 -234.13016 -234.13016 -51.307714 37.333323 -16.223128 -175.03334 -234.13016 0 57900 -234.13025 -234.13025 73.38777 117.47409 85.470727 17.218492 -234.13025 0 57946 -234.13336 -234.13336 24.28755 9.635141 22.577812 40.649695 -234.13336 0 Loop time of 0.0752749 on 1 procs for 47 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.13016324 -234.133363236 -234.133363236 Force two-norm initial, final = 0.406372 0.105134 Force max component initial, final = 0.384824 0.0893941 Final line search alpha, max atom move = 6.76512e-07 6.04762e-08 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049957 | 0.049957 | 0.049957 | 0.0 | 66.37 Neigh | 0.017835 | 0.017835 | 0.017835 | 0.0 | 23.69 Comm | 0.0026929 | 0.0026929 | 0.0026929 | 0.0 | 3.58 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.004717 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 57946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57946 -234.16846 -234.16846 -45.850414 17.948951 8.8114341 -164.31163 -234.16846 0 57972 -234.1705 -234.1705 23.335178 28.346788 29.703368 11.955377 -234.1705 0 Loop time of 0.0469601 on 1 procs for 26 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.168461437 -234.170497662 -234.170497662 Force two-norm initial, final = 0.376278 0.0994948 Force max component initial, final = 0.361166 0.0652751 Final line search alpha, max atom move = 7.42572e-07 4.84714e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031388 | 0.031388 | 0.031388 | 0.0 | 66.84 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 23.48 Comm | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.07 Other | | 0.002908 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 29 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 : 57972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57972 -234.20201 -234.20201 -49.643152 18.316747 16.61379 -183.85999 -234.20201 0 58000 -234.20434 -234.20434 21.066046 20.042713 47.278816 -4.1233901 -234.20434 0 58006 -234.20436 -234.20436 11.707406 20.844063 16.449283 -2.1711282 -234.20436 0 Loop time of 0.0727398 on 1 procs for 34 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202007632 -234.204357879 -234.204357879 Force two-norm initial, final = 0.414807 0.0635454 Force max component initial, final = 0.40405 0.0457905 Final line search alpha, max atom move = 1.66615e-06 7.62939e-08 Iterations, force evaluations = 34 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046738 | 0.046738 | 0.046738 | 0.0 | 64.25 Neigh | 0.017658 | 0.017658 | 0.017658 | 0.0 | 24.28 Comm | 0.0026147 | 0.0026147 | 0.0026147 | 0.0 | 3.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.005651 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 46 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 : 58006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58006 -234.22936 -234.22936 -57.079919 -7.0258535 7.5450117 -171.75892 -234.22936 0 58047 -234.23323 -234.23323 19.873712 24.826623 12.642145 22.152369 -234.23323 0 Loop time of 0.0562599 on 1 procs for 41 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22936319 -234.233233461 -234.233233461 Force two-norm initial, final = 0.388644 0.0825664 Force max component initial, final = 0.37739 0.05453 Final line search alpha, max atom move = 1.77151e-06 9.66005e-08 Iterations, force evaluations = 41 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038716 | 0.038716 | 0.038716 | 0.0 | 68.82 Neigh | 0.012282 | 0.012282 | 0.012282 | 0.0 | 21.83 Comm | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003285 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 38 Dangerous builds = 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 : 58047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58047 -234.25039 -234.25039 -37.794877 -16.044486 12.695617 -110.03576 -234.25039 0 58100 -234.25289 -234.25289 21.997451 16.936162 17.418403 31.637788 -234.25289 0 58118 -234.2535 -234.2535 6.3583198 9.0484134 1.3603832 8.6661628 -234.2535 0 Loop time of 0.104311 on 1 procs for 71 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250386825 -234.253495678 -234.253495678 Force two-norm initial, final = 0.257677 0.0404918 Force max component initial, final = 0.241717 0.0198728 Final line search alpha, max atom move = 7.13255e-06 1.41744e-07 Iterations, force evaluations = 71 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066546 | 0.066546 | 0.066546 | 0.0 | 63.80 Neigh | 0.026984 | 0.026984 | 0.026984 | 0.0 | 25.87 Comm | 0.0039415 | 0.0039415 | 0.0039415 | 0.0 | 3.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.09 Other | | 0.006732 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 72 Dangerous builds = 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 : 58118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58118 -234.26051 -234.26051 -32.094211 -39.866277 14.581001 -70.997356 -234.26051 0 58131 -234.26092 -234.26092 9.8366348 8.8342049 8.5961262 12.079573 -234.26092 0 Loop time of 0.0348041 on 1 procs for 13 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260508699 -234.260923331 -234.260923331 Force two-norm initial, final = 0.187614 0.0430392 Force max component initial, final = 0.155939 0.0265335 Final line search alpha, max atom move = 3.37129e-06 8.94522e-08 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02756 | 0.02756 | 0.02756 | 0.0 | 79.19 Neigh | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 10.13 Comm | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.00265 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 58131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58131 -234.25609 -234.25609 -4.3187478 -43.726504 35.417109 -4.646849 -234.25609 0 58134 -234.25611 -234.25611 10.051468 9.0300944 10.569767 10.554542 -234.25611 0 Loop time of 0.015645 on 1 procs for 3 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256089576 -234.25611171 -234.25611171 Force two-norm initial, final = 0.125868 0.0439642 Force max component initial, final = 0.0960315 0.0232086 Final line search alpha, max atom move = 3.28731e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013519 | 0.013519 | 0.013519 | 0.0 | 86.41 Neigh | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 3.96 Comm | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.00108 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 58134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58134 -234.24075 -234.24075 19.064056 -44.370225 48.510319 53.052072 -234.24075 0 58152 -234.24103 -234.24103 8.4768105 10.213043 8.6596956 6.5576925 -234.24103 0 Loop time of 0.0367029 on 1 procs for 18 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24075499 -234.241032111 -234.241032111 Force two-norm initial, final = 0.188471 0.0355169 Force max component initial, final = 0.116508 0.0224355 Final line search alpha, max atom move = 5.13444e-06 1.15194e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023382 | 0.023382 | 0.023382 | 0.0 | 63.71 Neigh | 0.0089772 | 0.0089772 | 0.0089772 | 0.0 | 24.46 Comm | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 2.21 Other | | 0.002197 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58152 -234.21792 -234.21792 37.102746 -41.571687 53.962392 98.917533 -234.21792 0 58171 -234.21847 -234.21847 2.0605391 2.9345633 4.3729678 -1.1259138 -234.21847 0 Loop time of 0.0315719 on 1 procs for 19 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.217919359 -234.218469181 -234.218469181 Force two-norm initial, final = 0.269651 0.0150648 Force max component initial, final = 0.21724 0.00960332 Final line search alpha, max atom move = 2.72798e-05 2.61977e-07 Iterations, force evaluations = 19 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021773 | 0.021773 | 0.021773 | 0.0 | 68.96 Neigh | 0.0064259 | 0.0064259 | 0.0064259 | 0.0 | 20.35 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.002342 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 58171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58171 -234.19166 -234.19166 45.812945 -41.11324 52.213217 126.33886 -234.19166 0 58200 -234.19267 -234.19267 -42.228267 -13.073573 -57.17575 -56.435477 -234.19267 0 58214 -234.19272 -234.19272 3.9486604 5.0023783 4.8834151 1.9601876 -234.19272 0 Loop time of 0.068094 on 1 procs for 43 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 = -234.19165857 -234.192715095 -234.192715095 Force two-norm initial, final = 0.321269 0.0176252 Force max component initial, final = 0.277487 0.0109914 Final line search alpha, max atom move = 1.99475e-05 2.19251e-07 Iterations, force evaluations = 43 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042715 | 0.042715 | 0.042715 | 0.0 | 62.73 Neigh | 0.017686 | 0.017686 | 0.017686 | 0.0 | 25.97 Comm | 0.0034771 | 0.0034771 | 0.0034771 | 0.0 | 5.11 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.07 Other | | 0.004155 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 58214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58214 -234.2126 -234.2126 -49.385257 -13.491425 -3.9869106 -130.67744 -234.2126 0 58224 -234.2132 -234.2132 2.7745703 -2.7276506 7.3758132 3.6755484 -234.2132 0 Loop time of 0.02425 on 1 procs for 10 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212600053 -234.213203337 -234.213203337 Force two-norm initial, final = 0.294874 0.029081 Force max component initial, final = 0.28705 0.0161981 Final line search alpha, max atom move = 9.42011e-06 1.52588e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01871 | 0.01871 | 0.01871 | 0.0 | 77.15 Neigh | 0.0031898 | 0.0031898 | 0.0031898 | 0.0 | 13.15 Comm | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.00161 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 9 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 : 58224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58224 -234.19022 -234.19022 54.690745 -33.663589 58.970158 138.76567 -234.19022 0 58238 -234.19061 -234.19061 1.5309603 -0.81756741 1.2923021 4.1181462 -234.19061 0 Loop time of 0.0319269 on 1 procs for 14 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 = -234.190218796 -234.190608516 -234.190608516 Force two-norm initial, final = 0.342952 0.0144627 Force max component initial, final = 0.304775 0.00904328 Final line search alpha, max atom move = 3.05176e-05 2.75979e-07 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021902 | 0.021902 | 0.021902 | 0.0 | 68.60 Neigh | 0.0068128 | 0.0068128 | 0.0068128 | 0.0 | 21.34 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002031 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 19 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 : 58238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58238 -234.16974 -234.16974 59.582792 -20.787165 49.950202 149.58534 -234.16974 0 58262 -234.17101 -234.17101 -7.544977 -13.39368 -7.2532873 -1.9879638 -234.17101 0 Loop time of 0.0387099 on 1 procs for 24 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.169735928 -234.171011447 -234.171011447 Force two-norm initial, final = 0.357633 0.0393131 Force max component initial, final = 0.328583 0.0294308 Final line search alpha, max atom move = 5.34855e-06 1.57412e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026463 | 0.026463 | 0.026463 | 0.0 | 68.36 Neigh | 0.0085049 | 0.0085049 | 0.0085049 | 0.0 | 21.97 Comm | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.00231 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14832 Ave neighs/atom = 127.862 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 : 58262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58262 -234.15542 -234.15542 49.126901 -21.697755 33.925697 135.15276 -234.15542 0 58274 -234.156 -234.156 11.326046 10.402167 13.269718 10.306253 -234.156 0 Loop time of 0.026042 on 1 procs for 12 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.155416155 -234.156001542 -234.156001542 Force two-norm initial, final = 0.314469 0.0511212 Force max component initial, final = 0.296936 0.0291579 Final line search alpha, max atom move = 2.29546e-06 6.69307e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019116 | 0.019116 | 0.019116 | 0.0 | 73.40 Neigh | 0.0043066 | 0.0043066 | 0.0043066 | 0.0 | 16.54 Comm | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001766 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 58274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58274 -234.14552 -234.14552 63.88737 13.077923 46.530996 132.05319 -234.14552 0 58293 -234.14645 -234.14645 7.014455 4.7431473 7.7400027 8.5602149 -234.14645 0 Loop time of 0.0318038 on 1 procs for 19 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 = -234.14552402 -234.146447794 -234.146447794 Force two-norm initial, final = 0.312909 0.0330934 Force max component initial, final = 0.290159 0.0188074 Final line search alpha, max atom move = 7.54453e-06 1.41893e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022226 | 0.022226 | 0.022226 | 0.0 | 69.88 Neigh | 0.0064809 | 0.0064809 | 0.0064809 | 0.0 | 20.38 Comm | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.001956 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 20 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 : 58293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58293 -234.14065 -234.14065 50.671606 15.299279 31.72537 104.99017 -234.14065 0 58300 -234.14104 -234.14104 -46.930482 -61.361588 -103.01438 23.584526 -234.14104 0 58311 -234.14135 -234.14135 2.0748092 -14.001696 16.110334 4.1157902 -234.14135 0 Loop time of 0.0343091 on 1 procs for 18 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.140647362 -234.141354795 -234.141354795 Force two-norm initial, final = 0.248001 0.0517411 Force max component initial, final = 0.230728 0.035412 Final line search alpha, max atom move = 4.30893e-06 1.52588e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024261 | 0.024261 | 0.024261 | 0.0 | 70.71 Neigh | 0.0066273 | 0.0066273 | 0.0066273 | 0.0 | 19.32 Comm | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002184 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 58311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58311 -234.13908 -234.13908 30.713849 -3.2810235 29.610052 65.812518 -234.13908 0 58316 -234.13909 -234.13909 11.959089 8.8746274 14.774648 12.227991 -234.13909 0 Loop time of 0.0240839 on 1 procs for 5 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.139082349 -234.13909232 -234.13909232 Force two-norm initial, final = 0.163036 0.0591388 Force max component initial, final = 0.144648 0.0324739 Final line search alpha, max atom move = 3.12598e-06 1.01513e-07 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019016 | 0.019016 | 0.019016 | 0.0 | 78.96 Neigh | 0.0025737 | 0.0025737 | 0.0025737 | 0.0 | 10.69 Comm | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.001748 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58316 -234.13915 -234.13915 21.45137 12.9451 17.402415 34.006595 -234.13915 0 58317 -234.13915 -234.13915 21.45137 12.9451 17.402415 34.006595 -234.13915 0 Loop time of 0.0129099 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.139146623 -234.139146623 -234.139146623 Force two-norm initial, final = 0.0976747 0.0976747 Force max component initial, final = 0.0747458 0.0747458 Final line search alpha, max atom move = 1.02071e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01099 | 0.01099 | 0.01099 | 0.0 | 85.13 Neigh | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 4.97 Comm | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.11 Other | | 0.0009294 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 58317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58317 -234.14144 -234.14144 10.651725 9.2097401 8.9352068 13.810228 -234.14144 0 58318 -234.14144 -234.14144 10.651725 9.2097401 8.9352068 13.810228 -234.14144 0 Loop time of 0.0129271 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.141440731 -234.141440731 -234.141440731 Force two-norm initial, final = 0.0507367 0.0507367 Force max component initial, final = 0.0303546 0.0303546 Final line search alpha, max atom move = 2.51342e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011048 | 0.011048 | 0.011048 | 0.0 | 85.46 Neigh | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 4.97 Comm | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.12 Other | | 0.0008857 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 58318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58318 -234.14645 -234.14645 -15.470904 4.2697653 -9.3888629 -41.293615 -234.14645 0 58331 -234.14665 -234.14665 12.269105 14.510439 18.840354 3.4565215 -234.14665 0 Loop time of 0.0263369 on 1 procs for 13 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.146452511 -234.146645356 -234.146645356 Force two-norm initial, final = 0.0966569 0.0566388 Force max component initial, final = 0.0907625 0.041409 Final line search alpha, max atom move = 3.28566e-06 1.36056e-07 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018568 | 0.018568 | 0.018568 | 0.0 | 70.50 Neigh | 0.0052638 | 0.0052638 | 0.0052638 | 0.0 | 19.99 Comm | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001586 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58331 -234.15524 -234.15524 -24.042458 15.100104 -7.9953232 -79.232156 -234.15524 0 58342 -234.15546 -234.15546 12.743981 7.106875 11.908226 19.216841 -234.15546 0 Loop time of 0.0300379 on 1 procs for 11 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.155238342 -234.155456075 -234.155456075 Force two-norm initial, final = 0.181199 0.0537974 Force max component initial, final = 0.174138 0.0422408 Final line search alpha, max atom move = 4.02404e-06 1.69979e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0214 | 0.0214 | 0.0214 | 0.0 | 71.24 Neigh | 0.0054131 | 0.0054131 | 0.0054131 | 0.0 | 18.02 Comm | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.00221 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 58342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58342 -234.16811 -234.16811 -29.3404 16.030598 -21.775936 -82.275863 -234.16811 0 58353 -234.1687 -234.1687 10.564857 4.7270244 17.856914 9.1106328 -234.1687 0 Loop time of 0.033371 on 1 procs for 11 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.168110942 -234.168704337 -234.168704337 Force two-norm initial, final = 0.198651 0.0488882 Force max component initial, final = 0.180811 0.03924 Final line search alpha, max atom move = 3.88858e-06 1.52588e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024692 | 0.024692 | 0.024692 | 0.0 | 73.99 Neigh | 0.0049984 | 0.0049984 | 0.0049984 | 0.0 | 14.98 Comm | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.11 Other | | 0.002548 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 58353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58353 -234.1855 -234.1855 -34.966452 21.23414 -21.74311 -104.39039 -234.1855 0 58377 -234.18656 -234.18656 1.0122761 -2.2384144 6.0236498 -0.74840725 -234.18656 0 Loop time of 0.0429249 on 1 procs for 24 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.185503059 -234.186556858 -234.186556858 Force two-norm initial, final = 0.247728 0.0191143 Force max component initial, final = 0.229383 0.0132349 Final line search alpha, max atom move = 2.30585e-05 3.05176e-07 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033844 | 0.033844 | 0.033844 | 0.0 | 78.84 Neigh | 0.0046082 | 0.0046082 | 0.0046082 | 0.0 | 10.74 Comm | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003172 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 58377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58377 -234.20677 -234.20677 -44.768697 22.454339 -38.690916 -118.06951 -234.20677 0 58392 -234.20755 -234.20755 19.819202 14.981057 17.443228 27.033321 -234.20755 0 Loop time of 0.0301681 on 1 procs for 15 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.206766389 -234.207552189 -234.207552189 Force two-norm initial, final = 0.283784 0.0826403 Force max component initial, final = 0.259411 0.0594026 Final line search alpha, max atom move = 1.00118e-06 5.94729e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021837 | 0.021837 | 0.021837 | 0.0 | 72.38 Neigh | 0.0054085 | 0.0054085 | 0.0054085 | 0.0 | 17.93 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001913 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 58392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58392 -234.22885 -234.22885 -20.07816 50.332975 -29.852897 -80.714559 -234.22885 0 58400 -234.22948 -234.22948 -74.178103 -79.084926 -50.252071 -93.197313 -234.22948 0 58411 -234.22971 -234.22971 12.216476 4.3538994 14.736642 17.558887 -234.22971 0 Loop time of 0.0406389 on 1 procs for 19 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228852745 -234.229711106 -234.229711106 Force two-norm initial, final = 0.224213 0.0555737 Force max component initial, final = 0.177307 0.0385775 Final line search alpha, max atom move = 1.9665e-06 7.58628e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030052 | 0.030052 | 0.030052 | 0.0 | 73.95 Neigh | 0.0065734 | 0.0065734 | 0.0065734 | 0.0 | 16.18 Comm | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 3.07 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.002706 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 Dangerous builds = 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 : 58411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58411 -234.24832 -234.24832 -15.55946 48.908836 -31.181188 -64.406026 -234.24832 0 58422 -234.24891 -234.24891 31.336037 27.35893 23.202321 43.446859 -234.24891 0 Loop time of 0.0262949 on 1 procs for 11 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248322168 -234.248913581 -234.248913581 Force two-norm initial, final = 0.199522 0.125912 Force max component initial, final = 0.141469 0.0954433 Final line search alpha, max atom move = 6.08794e-07 5.81054e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020051 | 0.020051 | 0.020051 | 0.0 | 76.26 Neigh | 0.0038199 | 0.0038199 | 0.0038199 | 0.0 | 14.53 Comm | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001605 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58422 -234.26128 -234.26128 20.43573 78.1651 -17.500068 0.64215842 -234.26128 0 58438 -234.2619 -234.2619 17.459197 29.675191 3.5969654 19.105434 -234.2619 0 Loop time of 0.031749 on 1 procs for 16 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261284824 -234.261895757 -234.261895757 Force two-norm initial, final = 0.180455 0.0803821 Force max component initial, final = 0.171671 0.0651612 Final line search alpha, max atom move = 1.17085e-06 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025179 | 0.025179 | 0.025179 | 0.0 | 79.31 Neigh | 0.0034983 | 0.0034983 | 0.0034983 | 0.0 | 11.02 Comm | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002121 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 58438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58438 -234.26469 -234.26469 28.017058 83.742127 -27.737909 28.046957 -234.26469 0 58452 -234.26483 -234.26483 23.00027 34.512085 22.546858 11.941867 -234.26483 0 Loop time of 0.028532 on 1 procs for 14 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264687931 -234.264825465 -234.264825465 Force two-norm initial, final = 0.203938 0.0947519 Force max component initial, final = 0.183919 0.075782 Final line search alpha, max atom move = 8.34382e-07 6.32312e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02171 | 0.02171 | 0.02171 | 0.0 | 76.09 Neigh | 0.0040793 | 0.0040793 | 0.0040793 | 0.0 | 14.30 Comm | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001851 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58452 -234.25572 -234.25572 57.329966 86.971671 3.961937 81.05629 -234.25572 0 58464 -234.25594 -234.25594 13.750461 7.5660985 1.7587562 31.926527 -234.25594 0 Loop time of 0.029284 on 1 procs for 12 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255724229 -234.255942578 -234.255942578 Force two-norm initial, final = 0.263748 0.0732924 Force max component initial, final = 0.191014 0.0701236 Final line search alpha, max atom move = 2.17598e-06 1.52588e-07 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021745 | 0.021745 | 0.021745 | 0.0 | 74.26 Neigh | 0.004636 | 0.004636 | 0.004636 | 0.0 | 15.83 Comm | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.06 Other | | 0.001956 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 58464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58464 -234.23483 -234.23483 69.580568 52.129044 -3.6641405 160.2768 -234.23483 0 58486 -234.23566 -234.23566 4.9128681 6.574701 9.8259727 -1.6620694 -234.23566 0 Loop time of 0.0392959 on 1 procs for 22 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23482959 -234.235659726 -234.235659726 Force two-norm initial, final = 0.375648 0.0282112 Force max component initial, final = 0.352048 0.0215903 Final line search alpha, max atom move = 7.62939e-06 1.64721e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026486 | 0.026486 | 0.026486 | 0.0 | 67.40 Neigh | 0.009109 | 0.009109 | 0.009109 | 0.0 | 23.18 Comm | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.002326 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 26 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 : 58486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58486 -234.20406 -234.20406 76.449075 37.00164 14.846911 177.49867 -234.20406 0 58500 -234.20586 -234.20586 -12.449885 -41.034426 -1.6139699 5.2987402 -234.20586 0 58509 -234.20595 -234.20595 16.098682 18.146701 21.364408 8.7849388 -234.20595 0 Loop time of 0.039681 on 1 procs for 23 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.204061269 -234.20594556 -234.20594556 Force two-norm initial, final = 0.411838 0.0683592 Force max component initial, final = 0.389938 0.0469469 Final line search alpha, max atom move = 2.35779e-06 1.10691e-07 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027799 | 0.027799 | 0.027799 | 0.0 | 70.06 Neigh | 0.007956 | 0.007956 | 0.007956 | 0.0 | 20.05 Comm | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002495 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58509 -234.16663 -234.16663 95.197122 29.406025 32.580768 223.60457 -234.16663 0 58542 -234.17006 -234.17006 6.523117 7.9922915 3.5919792 7.9850802 -234.17006 0 Loop time of 0.0549021 on 1 procs for 33 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.166631653 -234.170061376 -234.170061376 Force two-norm initial, final = 0.517021 0.0293888 Force max component initial, final = 0.491302 0.0175678 Final line search alpha, max atom move = 1.36917e-05 2.40533e-07 Iterations, force evaluations = 33 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036611 | 0.036611 | 0.036611 | 0.0 | 66.68 Neigh | 0.012736 | 0.012736 | 0.012736 | 0.0 | 23.20 Comm | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003577 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 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 : 58542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58542 -234.12721 -234.12721 84.859174 -0.16691392 17.350879 237.39356 -234.12721 0 58558 -234.12989 -234.12989 34.897502 53.834478 20.203837 30.65419 -234.12989 0 Loop time of 0.032279 on 1 procs for 16 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 = -234.127210664 -234.129892723 -234.129892723 Force two-norm initial, final = 0.537139 0.145545 Force max component initial, final = 0.52172 0.118369 Final line search alpha, max atom move = 3.1246e-07 3.69855e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022702 | 0.022702 | 0.022702 | 0.0 | 70.33 Neigh | 0.0064321 | 0.0064321 | 0.0064321 | 0.0 | 19.93 Comm | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002037 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 20 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 : 58558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58558 -234.08486 -234.08486 109.82036 30.013991 34.015909 265.43118 -234.08486 0 58600 -234.08977 -234.08977 -1.9704535 14.091711 0.69911745 -20.702189 -234.08977 0 58610 -234.08995 -234.08995 6.2260739 3.2064476 4.6238429 10.847931 -234.08995 0 Loop time of 0.0772281 on 1 procs for 52 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.084859129 -234.089953944 -234.089953944 Force two-norm initial, final = 0.606058 0.0310143 Force max component initial, final = 0.583423 0.0238398 Final line search alpha, max atom move = 1.0206e-05 2.43309e-07 Iterations, force evaluations = 52 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052099 | 0.052099 | 0.052099 | 0.0 | 67.46 Neigh | 0.01724 | 0.01724 | 0.01724 | 0.0 | 22.32 Comm | 0.0027266 | 0.0027266 | 0.0027266 | 0.0 | 3.53 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.09 Other | | 0.005079 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 46 Dangerous builds = 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 : 58610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58610 -234.04694 -234.04694 76.409387 -24.732975 18.345822 235.61531 -234.04694 0 58690 -234.05107 -234.05107 17.648534 8.6224965 14.787499 29.535607 -234.05107 0 Loop time of 0.115748 on 1 procs for 80 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 = -234.046936867 -234.051071544 -234.051071544 Force two-norm initial, final = 0.535925 0.0760628 Force max component initial, final = 0.518031 0.0649234 Final line search alpha, max atom move = 1.66171e-06 1.07884e-07 Iterations, force evaluations = 80 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07568 | 0.07568 | 0.07568 | 0.0 | 65.38 Neigh | 0.028448 | 0.028448 | 0.028448 | 0.0 | 24.58 Comm | 0.0042329 | 0.0042329 | 0.0042329 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.08 Other | | 0.007291 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 58690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58690 -234.0121 -234.0121 85.385661 -13.571361 29.752833 239.97551 -234.0121 0 58700 -234.01386 -234.01386 11.396751 16.238986 17.827902 0.12336619 -234.01386 0 58723 -234.01451 -234.01451 -4.1099184 -6.6958497 0.52690934 -6.1608148 -234.01451 0 Loop time of 0.067559 on 1 procs for 33 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.012102468 -234.014509542 -234.014509542 Force two-norm initial, final = 0.543575 0.0251202 Force max component initial, final = 0.527715 0.0147312 Final line search alpha, max atom move = 1.85577e-05 2.73377e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044439 | 0.044439 | 0.044439 | 0.0 | 65.78 Neigh | 0.015955 | 0.015955 | 0.015955 | 0.0 | 23.62 Comm | 0.0024436 | 0.0024436 | 0.0024436 | 0.0 | 3.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004646 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58723 -233.98098 -233.98098 58.603003 -23.834333 17.196603 182.44674 -233.98098 0 58788 -233.98359 -233.98359 20.212342 24.437238 12.510709 23.689078 -233.98359 0 Loop time of 0.093076 on 1 procs for 65 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.980981729 -233.98358519 -233.98358519 Force two-norm initial, final = 0.4174 0.0818922 Force max component initial, final = 0.401312 0.0537712 Final line search alpha, max atom move = 8.9798e-07 4.82855e-08 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057869 | 0.057869 | 0.057869 | 0.0 | 62.17 Neigh | 0.026147 | 0.026147 | 0.026147 | 0.0 | 28.09 Comm | 0.0034916 | 0.0034916 | 0.0034916 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.08 Other | | 0.005494 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 58788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58788 -233.95635 -233.95635 71.63422 5.580252 29.542409 179.78 -233.95635 0 58800 -233.95742 -233.95742 15.539217 -25.998735 41.695771 30.920614 -233.95742 0 58840 -233.95801 -233.95801 -2.5679368 -3.679222 -5.2476745 1.2230861 -233.95801 0 Loop time of 0.0872538 on 1 procs for 52 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.956347555 -233.95800839 -233.95800839 Force two-norm initial, final = 0.409954 0.0154257 Force max component initial, final = 0.395503 0.011547 Final line search alpha, max atom move = 6.10352e-05 7.04775e-07 Iterations, force evaluations = 52 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055756 | 0.055756 | 0.055756 | 0.0 | 63.90 Neigh | 0.022515 | 0.022515 | 0.022515 | 0.0 | 25.80 Comm | 0.0032606 | 0.0032606 | 0.0032606 | 0.0 | 3.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.07 Other | | 0.005643 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 58 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 : 58840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58840 -233.9372 -233.9372 33.132728 -27.567746 9.7232985 117.24263 -233.9372 0 58868 -233.93783 -233.93783 3.5280767 9.8569556 -5.7543846 6.481659 -233.93783 0 Loop time of 0.0456789 on 1 procs for 28 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.937198442 -233.937834742 -233.937834742 Force two-norm initial, final = 0.27127 0.0313026 Force max component initial, final = 0.257984 0.0216955 Final line search alpha, max atom move = 7.62939e-06 1.65524e-07 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033159 | 0.033159 | 0.033159 | 0.0 | 72.59 Neigh | 0.0079012 | 0.0079012 | 0.0079012 | 0.0 | 17.30 Comm | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.003056 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 58868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58868 -233.92285 -233.92285 25.004746 -15.313927 5.6165861 84.711579 -233.92285 0 58900 -233.9233 -233.9233 23.477 35.476375 -0.041845546 34.996471 -233.9233 0 58915 -233.92339 -233.92339 6.2211032 2.5307003 4.6094351 11.523174 -233.92339 0 Loop time of 0.0699949 on 1 procs for 47 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.922852394 -233.923394005 -233.923394005 Force two-norm initial, final = 0.192221 0.029277 Force max component initial, final = 0.186422 0.0253566 Final line search alpha, max atom move = 1.20354e-05 3.05176e-07 Iterations, force evaluations = 47 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045295 | 0.045295 | 0.045295 | 0.0 | 64.71 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 25.51 Comm | 0.0026004 | 0.0026004 | 0.0026004 | 0.0 | 3.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.004178 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 48 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 : 58915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58915 -233.91412 -233.91412 17.314714 -16.664801 11.536587 57.072355 -233.91412 0 58916 -233.91412 -233.91412 17.314714 -16.664801 11.536587 57.072355 -233.91412 0 Loop time of 0.0134718 on 1 procs for 1 steps with 116 atoms 118.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.914122114 -233.914122114 -233.914122114 Force two-norm initial, final = 0.13489 0.13489 Force max component initial, final = 0.125606 0.125606 Final line search alpha, max atom move = 6.07406e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011516 | 0.011516 | 0.011516 | 0.0 | 85.48 Neigh | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 4.81 Comm | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.08 Other | | 0.0009387 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 58916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58916 -233.9107 -233.9107 21.283495 -23.818441 13.661849 74.007077 -233.9107 0 58938 -233.91088 -233.91088 0.16324534 -2.8146986 0.59963743 2.7047972 -233.91088 0 Loop time of 0.04335 on 1 procs for 22 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.910704699 -233.91088286 -233.91088286 Force two-norm initial, final = 0.175852 0.0136263 Force max component initial, final = 0.162876 0.00619577 Final line search alpha, max atom move = 6.10352e-05 3.7816e-07 Iterations, force evaluations = 22 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032492 | 0.032492 | 0.032492 | 0.0 | 74.95 Neigh | 0.0064998 | 0.0064998 | 0.0064998 | 0.0 | 14.99 Comm | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.002972 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 58938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58938 -233.91353 -233.91353 -1.7558173 4.8887815 -2.1094356 -8.0467977 -233.91353 0 58942 -233.91354 -233.91354 0.92292596 -5.5423553 3.1041089 5.2070243 -233.91354 0 Loop time of 0.02016 on 1 procs for 4 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.913534203 -233.913535573 -233.913535573 Force two-norm initial, final = 0.0225219 0.0195348 Force max component initial, final = 0.0177107 0.0121978 Final line search alpha, max atom move = 3.05176e-05 3.72248e-07 Iterations, force evaluations = 4 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017182 | 0.017182 | 0.017182 | 0.0 | 85.23 Neigh | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 3.12 Comm | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001768 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 58942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58942 -233.92197 -233.92197 -7.9258998 14.590411 -4.3759685 -33.992142 -233.92197 0 58954 -233.92202 -233.92202 -0.41723713 -3.8566206 -0.18814161 2.7930508 -233.92202 0 Loop time of 0.0277538 on 1 procs for 12 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.921966144 -233.922017172 -233.922017172 Force two-norm initial, final = 0.0833559 0.0119539 Force max component initial, final = 0.0748149 0.00848732 Final line search alpha, max atom move = 6.10352e-05 5.18025e-07 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020789 | 0.020789 | 0.020789 | 0.0 | 74.90 Neigh | 0.004246 | 0.004246 | 0.004246 | 0.0 | 15.30 Comm | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001822 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 58954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58954 -233.93573 -233.93573 -18.310329 22.936671 -12.022453 -65.845207 -233.93573 0 58969 -233.93593 -233.93593 20.621571 24.206918 20.537165 17.120631 -233.93593 0 Loop time of 0.0328488 on 1 procs for 15 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.935732751 -233.935934516 -233.935934516 Force two-norm initial, final = 0.158572 0.0796635 Force max component initial, final = 0.144918 0.0532663 Final line search alpha, max atom move = 1.05459e-06 5.61743e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02266 | 0.02266 | 0.02266 | 0.0 | 68.98 Neigh | 0.0069075 | 0.0069075 | 0.0069075 | 0.0 | 21.03 Comm | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002108 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 21 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 : 58969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58969 -233.95449 -233.95449 -9.9323324 49.823035 4.8876793 -84.507712 -233.95449 0 58997 -233.95506 -233.95506 5.0833935 5.1693948 6.4842819 3.5965037 -233.95506 0 Loop time of 0.0427442 on 1 procs for 28 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.954488962 -233.955055985 -233.955055985 Force two-norm initial, final = 0.221685 0.0214441 Force max component initial, final = 0.185972 0.014269 Final line search alpha, max atom move = 1.51578e-05 2.16287e-07 Iterations, force evaluations = 28 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029658 | 0.029658 | 0.029658 | 0.0 | 69.38 Neigh | 0.0089357 | 0.0089357 | 0.0089357 | 0.0 | 20.91 Comm | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002651 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 58997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58997 -233.97857 -233.97857 -40.477907 24.248872 -11.704203 -133.97839 -233.97857 0 59000 -233.97866 -233.97866 6.9128694 -6.3640544 -2.129442 29.232105 -233.97866 0 59008 -233.97918 -233.97918 11.019205 6.3630213 8.9489278 17.745665 -233.97918 0 Loop time of 0.029027 on 1 procs for 11 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 = -233.97856739 -233.979182912 -233.979182912 Force two-norm initial, final = 0.306208 0.0504913 Force max component initial, final = 0.294816 0.0390563 Final line search alpha, max atom move = 2.74939e-06 1.07381e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019738 | 0.019738 | 0.019738 | 0.0 | 68.00 Neigh | 0.0065145 | 0.0065145 | 0.0065145 | 0.0 | 22.44 Comm | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 3.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001734 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 18 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 : 59008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59008 -234.00675 -234.00675 -46.076291 18.945707 -9.506283 -147.6683 -234.00675 0 59063 -234.00926 -234.00926 6.9908176 15.559697 -1.6470989 7.0598553 -234.00926 0 Loop time of 0.071764 on 1 procs for 55 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.006752525 -234.009256086 -234.009256086 Force two-norm initial, final = 0.339698 0.0392366 Force max component initial, final = 0.324891 0.0342236 Final line search alpha, max atom move = 4.45856e-06 1.52588e-07 Iterations, force evaluations = 55 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050986 | 0.050986 | 0.050986 | 0.0 | 71.05 Neigh | 0.013651 | 0.013651 | 0.013651 | 0.0 | 19.02 Comm | 0.0024645 | 0.0024645 | 0.0024645 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.004595 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59063 -234.04179 -234.04179 -57.789363 29.471443 -18.471371 -184.36816 -234.04179 0 59083 -234.04353 -234.04353 26.906784 38.00566 11.030844 31.683849 -234.04353 0 Loop time of 0.0349581 on 1 procs for 20 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.041785706 -234.043533524 -234.043533524 Force two-norm initial, final = 0.423321 0.113702 Force max component initial, final = 0.405554 0.0835662 Final line search alpha, max atom move = 8.61671e-07 7.20066e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024903 | 0.024903 | 0.024903 | 0.0 | 71.24 Neigh | 0.0066683 | 0.0066683 | 0.0066683 | 0.0 | 19.08 Comm | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002194 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 59083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59083 -234.07864 -234.07864 -39.653566 56.072422 -3.6676204 -171.3655 -234.07864 0 59100 -234.08082 -234.08082 56.897222 34.744072 160.00685 -24.059259 -234.08082 0 59132 -234.08205 -234.08205 -9.4655473 -9.1609137 -9.3259218 -9.9098063 -234.08205 0 Loop time of 0.0656571 on 1 procs for 49 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.078640734 -234.08205426 -234.08205426 Force two-norm initial, final = 0.40761 0.0438706 Force max component initial, final = 0.376855 0.0217987 Final line search alpha, max atom move = 6.81191e-06 1.48491e-07 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044072 | 0.044072 | 0.044072 | 0.0 | 67.12 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 23.34 Comm | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.003902 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 46 Dangerous builds = 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 : 59132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59132 -234.11876 -234.11876 -79.441367 7.9579335 -22.812132 -223.4699 -234.11876 0 59154 -234.12121 -234.12121 2.1597615 7.7099331 -9.3472108 8.1165622 -234.12121 0 Loop time of 0.0358009 on 1 procs for 22 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 = -234.11875901 -234.121210697 -234.121210697 Force two-norm initial, final = 0.506744 0.0413545 Force max component initial, final = 0.491367 0.0205462 Final line search alpha, max atom move = 6.19871e-06 1.2736e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026206 | 0.026206 | 0.026206 | 0.0 | 73.20 Neigh | 0.0061793 | 0.0061793 | 0.0061793 | 0.0 | 17.26 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002221 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 59154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59154 -234.15684 -234.15684 -72.624032 12.43512 -22.562959 -207.74426 -234.15684 0 59192 -234.16014 -234.16014 3.49864 3.633297 2.2254794 4.6371437 -234.16014 0 Loop time of 0.0648439 on 1 procs for 38 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.156839519 -234.160139719 -234.160139719 Force two-norm initial, final = 0.469526 0.0341546 Force max component initial, final = 0.456675 0.0101965 Final line search alpha, max atom move = 7.48239e-06 7.62939e-08 Iterations, force evaluations = 38 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044689 | 0.044689 | 0.044689 | 0.0 | 68.92 Neigh | 0.013505 | 0.013505 | 0.013505 | 0.0 | 20.83 Comm | 0.0022683 | 0.0022683 | 0.0022683 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.00433 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 38 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 : 59192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59192 -234.19232 -234.19232 -73.829583 -10.151429 -9.3334529 -202.00387 -234.19232 0 59200 -234.19471 -234.19471 19.060876 31.78395 34.070635 -8.671957 -234.19471 0 59293 -234.19871 -234.19871 -3.8854236 4.5972416 -18.006652 1.75314 -234.19871 0 Loop time of 0.138212 on 1 procs for 101 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.19231855 -234.198708447 -234.198708447 Force two-norm initial, final = 0.460307 0.0427657 Force max component initial, final = 0.443955 0.0395608 Final line search alpha, max atom move = 6.46136e-06 2.55617e-07 Iterations, force evaluations = 101 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08663 | 0.08663 | 0.08663 | 0.0 | 62.68 Neigh | 0.03749 | 0.03749 | 0.03749 | 0.0 | 27.13 Comm | 0.0053988 | 0.0053988 | 0.0053988 | 0.0 | 3.91 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.07 Other | | 0.008574 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 59293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59293 -234.22765 -234.22765 -81.966429 -28.350036 -25.070797 -192.47845 -234.22765 0 59300 -234.22909 -234.22909 -23.88144 -17.148805 1.1522658 -55.647781 -234.22909 0 59327 -234.23001 -234.23001 -6.4112262 -1.7003094 -6.3702503 -11.163119 -234.23001 0 Loop time of 0.04951 on 1 procs for 34 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.227654255 -234.230006184 -234.230006184 Force two-norm initial, final = 0.44088 0.0353888 Force max component initial, final = 0.422917 0.0245328 Final line search alpha, max atom move = 9.34251e-06 2.29198e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034497 | 0.034497 | 0.034497 | 0.0 | 69.68 Neigh | 0.0098598 | 0.0098598 | 0.0098598 | 0.0 | 19.91 Comm | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003288 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 59327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59327 -234.25152 -234.25152 -73.59004 -49.446741 -3.5377603 -167.78562 -234.25152 0 59369 -234.2536 -234.2536 6.2185933 5.7538329 6.4916156 6.4103314 -234.2536 0 Loop time of 0.057234 on 1 procs for 42 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251519332 -234.253601767 -234.253601767 Force two-norm initial, final = 0.389615 0.0271141 Force max component initial, final = 0.368582 0.0142555 Final line search alpha, max atom move = 1.50476e-05 2.14511e-07 Iterations, force evaluations = 42 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040833 | 0.040833 | 0.040833 | 0.0 | 71.34 Neigh | 0.010351 | 0.010351 | 0.010351 | 0.0 | 18.08 Comm | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.10 Other | | 0.003982 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 59369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59369 -234.26503 -234.26503 -41.473175 -51.272315 23.210206 -96.357416 -234.26503 0 59380 -234.26544 -234.26544 9.6354552 11.87784 4.5650801 12.463445 -234.26544 0 Loop time of 0.025435 on 1 procs for 11 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265030523 -234.26544387 -234.26544387 Force two-norm initial, final = 0.249425 0.0426071 Force max component initial, final = 0.211627 0.0273762 Final line search alpha, max atom move = 4.4654e-06 1.22246e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018073 | 0.018073 | 0.018073 | 0.0 | 71.06 Neigh | 0.0048087 | 0.0048087 | 0.0048087 | 0.0 | 18.91 Comm | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001662 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 59380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59380 -234.26501 -234.26501 -12.77853 -48.393607 35.629235 -25.571219 -234.26501 0 59391 -234.26524 -234.26524 7.8410533 20.70464 4.5365876 -1.7180677 -234.26524 0 Loop time of 0.0221958 on 1 procs for 11 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265006417 -234.265243345 -234.265243345 Force two-norm initial, final = 0.145695 0.0496462 Force max component initial, final = 0.106273 0.0454753 Final line search alpha, max atom move = 3.24521e-06 1.47577e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016908 | 0.016908 | 0.016908 | 0.0 | 76.18 Neigh | 0.0031233 | 0.0031233 | 0.0031233 | 0.0 | 14.07 Comm | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.001418 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 59391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59391 -234.25393 -234.25393 10.433868 -39.733798 48.122172 22.913231 -234.25393 0 59396 -234.25397 -234.25397 6.2589817 4.1874264 5.8515279 8.7379908 -234.25397 0 Loop time of 0.0168891 on 1 procs for 5 steps with 116 atoms 118.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25393256 -234.253967551 -234.253967551 Force two-norm initial, final = 0.148665 0.0372498 Force max component initial, final = 0.105671 0.0191871 Final line search alpha, max atom move = 7.95264e-06 1.52588e-07 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01399 | 0.01399 | 0.01399 | 0.0 | 82.84 Neigh | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 7.41 Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001166 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 59396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59396 -234.23429 -234.23429 30.937543 -52.214771 57.582014 87.445386 -234.23429 0 59400 -234.23437 -234.23437 -18.154443 -42.360399 -41.415398 29.312469 -234.23437 0 59408 -234.235 -234.235 11.123627 4.55844 3.1650295 25.647412 -234.235 0 Loop time of 0.0266171 on 1 procs for 12 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234290706 -234.234997085 -234.234997085 Force two-norm initial, final = 0.265352 0.0620077 Force max component initial, final = 0.192022 0.0563144 Final line search alpha, max atom move = 2.68951e-06 1.51458e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019512 | 0.019512 | 0.019512 | 0.0 | 73.31 Neigh | 0.0044909 | 0.0044909 | 0.0044909 | 0.0 | 16.87 Comm | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 3.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001699 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 59408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59408 -234.21154 -234.21154 52.854024 -40.306728 56.996758 141.87204 -234.21154 0 59432 -234.21231 -234.21231 9.8532712 9.7472968 8.7856943 11.026822 -234.21231 0 Loop time of 0.0360272 on 1 procs for 24 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 = -234.211537751 -234.212310908 -234.212310908 Force two-norm initial, final = 0.350959 0.0389489 Force max component initial, final = 0.311556 0.0242104 Final line search alpha, max atom move = 5.66827e-06 1.37231e-07 Iterations, force evaluations = 24 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02552 | 0.02552 | 0.02552 | 0.0 | 70.83 Neigh | 0.0070443 | 0.0070443 | 0.0070443 | 0.0 | 19.55 Comm | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.11 Other | | 0.00221 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 59432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59432 -234.23172 -234.23172 -42.064179 -8.0272814 -2.7925079 -115.37275 -234.23172 0 59443 -234.23231 -234.23231 2.8731422 -12.652808 6.7031338 14.569101 -234.23231 0 Loop time of 0.027607 on 1 procs for 11 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.231715182 -234.232314326 -234.232314326 Force two-norm initial, final = 0.261412 0.0494001 Force max component initial, final = 0.253391 0.0320044 Final line search alpha, max atom move = 4.9279e-06 1.57715e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020508 | 0.020508 | 0.020508 | 0.0 | 74.28 Neigh | 0.0042224 | 0.0042224 | 0.0042224 | 0.0 | 15.29 Comm | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001918 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 59443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59443 -234.21173 -234.21173 55.267981 -43.278001 65.408499 143.67344 -234.21173 0 59463 -234.21216 -234.21216 12.433649 13.163463 24.20468 -0.067194598 -234.21216 0 Loop time of 0.0386171 on 1 procs for 20 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21172707 -234.212159521 -234.212159521 Force two-norm initial, final = 0.362668 0.0611875 Force max component initial, final = 0.315511 0.0531562 Final line search alpha, max atom move = 2.70599e-06 1.4384e-07 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027458 | 0.027458 | 0.027458 | 0.0 | 71.10 Neigh | 0.0072117 | 0.0072117 | 0.0072117 | 0.0 | 18.67 Comm | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002609 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 59463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59463 -234.1933 -234.1933 72.010625 -5.0783957 79.729376 141.38089 -234.1933 0 59482 -234.19425 -234.19425 4.233787 4.8380178 6.3250718 1.5382715 -234.19425 0 Loop time of 0.040653 on 1 procs for 19 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.1933029 -234.194246916 -234.194246916 Force two-norm initial, final = 0.363474 0.0228466 Force max component initial, final = 0.31051 0.0138927 Final line search alpha, max atom move = 1.24595e-05 1.73096e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0274 | 0.0274 | 0.0274 | 0.0 | 67.40 Neigh | 0.0090353 | 0.0090353 | 0.0090353 | 0.0 | 22.23 Comm | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.002746 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 22 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 : 59482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59482 -234.17938 -234.17938 65.174941 -0.71290141 54.954465 141.28326 -234.17938 0 59500 -234.18048 -234.18048 6.0583783 2.7327729 11.334343 4.1080185 -234.18048 0 59511 -234.18074 -234.18074 10.52003 14.184412 4.5605361 12.815142 -234.18074 0 Loop time of 0.0497651 on 1 procs for 29 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.179376723 -234.180744539 -234.180744539 Force two-norm initial, final = 0.340439 0.046187 Force max component initial, final = 0.310349 0.0311673 Final line search alpha, max atom move = 4.29229e-06 1.33779e-07 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034695 | 0.034695 | 0.034695 | 0.0 | 69.72 Neigh | 0.0099819 | 0.0099819 | 0.0099819 | 0.0 | 20.06 Comm | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 3.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003307 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 59511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59511 -234.17092 -234.17092 67.052869 20.976244 43.170623 137.01174 -234.17092 0 59530 -234.17169 -234.17169 0.89223054 4.5515447 0.84137509 -2.7162282 -234.17169 0 Loop time of 0.0390611 on 1 procs for 19 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.170924587 -234.1716917 -234.1716917 Force two-norm initial, final = 0.325535 0.018346 Force max component initial, final = 0.301012 0.010002 Final line search alpha, max atom move = 3.05114e-05 3.05176e-07 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028387 | 0.028387 | 0.028387 | 0.0 | 72.67 Neigh | 0.0064662 | 0.0064662 | 0.0064662 | 0.0 | 16.55 Comm | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002857 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59530 -234.16617 -234.16617 48.233305 19.189767 28.436865 97.073283 -234.16617 0 59550 -234.1668 -234.1668 11.188942 3.2065682 18.839397 11.520863 -234.1668 0 Loop time of 0.0396791 on 1 procs for 20 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.166172118 -234.166796725 -234.166796725 Force two-norm initial, final = 0.231687 0.0517152 Force max component initial, final = 0.213304 0.0414045 Final line search alpha, max atom move = 3.34355e-06 1.38438e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026249 | 0.026249 | 0.026249 | 0.0 | 66.15 Neigh | 0.0094376 | 0.0094376 | 0.0094376 | 0.0 | 23.78 Comm | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002507 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 59550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59550 -234.16464 -234.16464 42.297256 16.640238 34.20759 76.043941 -234.16464 0 59575 -234.16522 -234.16522 6.9355346 7.6643894 6.7466854 6.3955291 -234.16522 0 Loop time of 0.0482731 on 1 procs for 25 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164639469 -234.165219405 -234.165219405 Force two-norm initial, final = 0.189626 0.0328467 Force max component initial, final = 0.167112 0.0168449 Final line search alpha, max atom move = 5.79931e-06 9.76891e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032522 | 0.032522 | 0.032522 | 0.0 | 67.37 Neigh | 0.010705 | 0.010705 | 0.010705 | 0.0 | 22.18 Comm | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003305 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 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 : 59575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59575 -234.16539 -234.16539 16.15882 11.681193 9.2242292 27.571037 -234.16539 0 59576 -234.16539 -234.16539 16.15882 11.681193 9.2242292 27.571037 -234.16539 0 Loop time of 0.018712 on 1 procs for 1 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.165392427 -234.165392427 -234.165392427 Force two-norm initial, final = 0.0716651 0.0716651 Force max component initial, final = 0.0605948 0.0605948 Final line search alpha, max atom move = 1.25908e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015646 | 0.015646 | 0.015646 | 0.0 | 83.61 Neigh | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 5.11 Comm | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.00157 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 59576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59576 -234.16742 -234.16742 4.156899 5.9703035 -0.57461281 7.0750064 -234.16742 0 59577 -234.16742 -234.16742 4.156899 5.9703035 -0.57461281 7.0750064 -234.16742 0 Loop time of 0.0143349 on 1 procs for 1 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.167419241 -234.167419241 -234.167419241 Force two-norm initial, final = 0.0359255 0.0359255 Force max component initial, final = 0.0155492 0.0155492 Final line search alpha, max atom move = 4.9066e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011858 | 0.011858 | 0.011858 | 0.0 | 82.72 Neigh | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 6.91 Comm | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001078 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 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 : 59577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59577 -234.17172 -234.17172 -23.84217 -2.0305245 -21.635219 -47.860767 -234.17172 0 59585 -234.17217 -234.17217 38.901263 40.361431 57.010095 19.332262 -234.17217 0 Loop time of 0.0254011 on 1 procs for 8 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.171718469 -234.172172519 -234.172172519 Force two-norm initial, final = 0.128843 0.160019 Force max component initial, final = 0.105187 0.125289 Final line search alpha, max atom move = 3.04471e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020408 | 0.020408 | 0.020408 | 0.0 | 80.34 Neigh | 0.0022848 | 0.0022848 | 0.0022848 | 0.0 | 8.99 Comm | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001938 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 6 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 : 59585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59585 -234.17978 -234.17978 0.58393861 37.76028 25.991817 -62.000281 -234.17978 0 59594 -234.18035 -234.18035 2.3576237 -2.6421055 12.292697 -2.5777207 -234.18035 0 Loop time of 0.0266891 on 1 procs for 9 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.179781926 -234.180345297 -234.180345297 Force two-norm initial, final = 0.178567 0.0333173 Force max component initial, final = 0.136241 0.0270101 Final line search alpha, max atom move = 5.6493e-06 1.52588e-07 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020517 | 0.020517 | 0.020517 | 0.0 | 76.88 Neigh | 0.003325 | 0.003325 | 0.003325 | 0.0 | 12.46 Comm | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001991 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 59594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59594 -234.19199 -234.19199 -41.914836 3.8395738 -27.386988 -102.19709 -234.19199 0 59600 -234.19234 -234.19234 143.30679 99.155596 196.74875 134.01602 -234.19234 0 59607 -234.19257 -234.19257 29.168561 36.098821 34.164177 17.242686 -234.19257 0 Loop time of 0.0258129 on 1 procs for 13 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.191986747 -234.19256868 -234.19256868 Force two-norm initial, final = 0.238419 0.11729 Force max component initial, final = 0.224564 0.0793041 Final line search alpha, max atom move = 5.4149e-07 4.29424e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019797 | 0.019797 | 0.019797 | 0.0 | 76.69 Neigh | 0.0034678 | 0.0034678 | 0.0034678 | 0.0 | 13.43 Comm | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 3.05 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001727 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 10 Dangerous builds = 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 : 59607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59607 -234.20777 -234.20777 -17.164308 51.49979 -11.7897 -91.203016 -234.20777 0 59621 -234.20868 -234.20868 26.897367 32.793351 32.299316 15.599434 -234.20868 0 Loop time of 0.031821 on 1 procs for 14 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 = -234.207770223 -234.208684491 -234.208684491 Force two-norm initial, final = 0.239987 0.110238 Force max component initial, final = 0.20037 0.0720256 Final line search alpha, max atom move = 7.60982e-07 5.48102e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022607 | 0.022607 | 0.022607 | 0.0 | 71.04 Neigh | 0.0061185 | 0.0061185 | 0.0061185 | 0.0 | 19.23 Comm | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 59621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59621 -234.22665 -234.22665 -17.888663 57.637572 -18.500917 -92.802643 -234.22665 0 59639 -234.22772 -234.22772 1.7133431 3.3746468 6.055548 -4.2901656 -234.22772 0 Loop time of 0.036737 on 1 procs for 18 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226650883 -234.227715004 -234.227715004 Force two-norm initial, final = 0.249464 0.0261916 Force max component initial, final = 0.203858 0.0133022 Final line search alpha, max atom move = 1.15858e-05 1.54116e-07 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029443 | 0.029443 | 0.029443 | 0.0 | 80.14 Neigh | 0.0034132 | 0.0034132 | 0.0034132 | 0.0 | 9.29 Comm | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.11 Other | | 0.00278 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59639 -234.24579 -234.24579 -35.025838 39.544639 -46.226316 -98.395836 -234.24579 0 59650 -234.24655 -234.24655 2.327089 0.82839369 -2.3040295 8.4569029 -234.24655 0 Loop time of 0.026747 on 1 procs for 11 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245790109 -234.246545604 -234.246545604 Force two-norm initial, final = 0.261551 0.0324018 Force max component initial, final = 0.21613 0.0185787 Final line search alpha, max atom move = 6.62509e-06 1.23086e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019351 | 0.019351 | 0.019351 | 0.0 | 72.35 Neigh | 0.0048311 | 0.0048311 | 0.0048311 | 0.0 | 18.06 Comm | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001669 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 59650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59650 -234.26156 -234.26156 -20.263402 49.376394 -53.154174 -57.012425 -234.26156 0 59661 -234.26218 -234.26218 15.974371 11.366778 16.909369 19.646965 -234.26218 0 Loop time of 0.0235031 on 1 procs for 11 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26156452 -234.262178605 -234.262178605 Force two-norm initial, final = 0.207018 0.0683892 Force max component initial, final = 0.125217 0.0431534 Final line search alpha, max atom move = 2.2384e-06 9.65945e-08 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017931 | 0.017931 | 0.017931 | 0.0 | 76.29 Neigh | 0.0032563 | 0.0032563 | 0.0032563 | 0.0 | 13.85 Comm | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001584 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 59661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59661 -234.27032 -234.27032 13.047322 70.452031 -28.567306 -2.7427583 -234.27032 0 59664 -234.27033 -234.27033 12.94478 25.173972 1.7705533 11.889815 -234.27033 0 Loop time of 0.016058 on 1 procs for 3 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270321142 -234.270333868 -234.270333868 Force two-norm initial, final = 0.168892 0.0660532 Force max component initial, final = 0.15472 0.0552738 Final line search alpha, max atom move = 2.07034e-06 1.14436e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014446 | 0.014446 | 0.014446 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.00122 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 59664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59664 -234.26813 -234.26813 33.330042 87.441808 -32.64975 45.198069 -234.26813 0 59675 -234.26837 -234.26837 4.3726053 5.9005856 9.5307179 -2.3134877 -234.26837 0 Loop time of 0.0232301 on 1 procs for 11 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.268127988 -234.268373026 -234.268373026 Force two-norm initial, final = 0.230194 0.0326909 Force max component initial, final = 0.192031 0.0209374 Final line search alpha, max atom move = 9.98205e-06 2.08999e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017719 | 0.017719 | 0.017719 | 0.0 | 76.28 Neigh | 0.0032895 | 0.0032895 | 0.0032895 | 0.0 | 14.16 Comm | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001482 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 59675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59675 -234.25442 -234.25442 48.380068 65.087932 -11.296874 91.349146 -234.25442 0 59692 -234.25469 -234.25469 0.99603725 1.7337796 -0.013604856 1.267937 -234.25469 0 Loop time of 0.0401289 on 1 procs for 17 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254417646 -234.254692346 -234.254692346 Force two-norm initial, final = 0.250481 0.0144611 Force max component initial, final = 0.200626 0.00380781 Final line search alpha, max atom move = 3.05176e-05 1.16205e-07 Iterations, force evaluations = 17 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030226 | 0.030226 | 0.030226 | 0.0 | 75.32 Neigh | 0.0057185 | 0.0057185 | 0.0057185 | 0.0 | 14.25 Comm | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.002857 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 59692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59692 -234.22889 -234.22889 65.897021 51.474746 -7.8440944 154.06041 -234.22889 0 59700 -234.22985 -234.22985 54.316546 -19.861811 81.793692 101.01776 -234.22985 0 59729 -234.23011 -234.23011 4.4208059 3.6225184 5.1083566 4.5315427 -234.23011 0 Loop time of 0.059314 on 1 procs for 37 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228888562 -234.230105561 -234.230105561 Force two-norm initial, final = 0.365373 0.0174155 Force max component initial, final = 0.338393 0.011224 Final line search alpha, max atom move = 3.55842e-05 3.99398e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040606 | 0.040606 | 0.040606 | 0.0 | 68.46 Neigh | 0.012713 | 0.012713 | 0.012713 | 0.0 | 21.43 Comm | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 3.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.003875 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59729 -234.19491 -234.19491 83.07663 36.872107 7.7944866 204.5633 -234.19491 0 59747 -234.19683 -234.19683 13.035902 20.97539 11.528646 6.6036703 -234.19683 0 Loop time of 0.0362551 on 1 procs for 18 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194910286 -234.196828785 -234.196828785 Force two-norm initial, final = 0.468397 0.0570911 Force max component initial, final = 0.449393 0.0460946 Final line search alpha, max atom move = 2.90554e-06 1.3393e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025191 | 0.025191 | 0.025191 | 0.0 | 69.48 Neigh | 0.007375 | 0.007375 | 0.007375 | 0.0 | 20.34 Comm | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002403 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 22 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 : 59747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59747 -234.15476 -234.15476 98.421106 34.119276 21.076017 240.06803 -234.15476 0 59771 -234.15819 -234.15819 12.076286 24.908359 13.935404 -2.6149057 -234.15819 0 Loop time of 0.044956 on 1 procs for 24 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.154755834 -234.158193443 -234.158193443 Force two-norm initial, final = 0.550207 0.0695708 Force max component initial, final = 0.527487 0.0547541 Final line search alpha, max atom move = 1.98071e-06 1.08452e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029245 | 0.029245 | 0.029245 | 0.0 | 65.05 Neigh | 0.011277 | 0.011277 | 0.011277 | 0.0 | 25.09 Comm | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.13 Other | | 0.002736 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 34 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 : 59771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59771 -234.11382 -234.11382 95.473844 18.665193 26.780057 240.97628 -234.11382 0 59800 -234.117 -234.117 41.373103 71.114838 16.265488 36.738983 -234.117 0 59864 -234.11807 -234.11807 9.0634663 15.024704 4.0207702 8.1449243 -234.11807 0 Loop time of 0.141898 on 1 procs for 93 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.113823132 -234.118070209 -234.118070209 Force two-norm initial, final = 0.546242 0.0424038 Force max component initial, final = 0.529608 0.0330357 Final line search alpha, max atom move = 4.61888e-06 1.52588e-07 Iterations, force evaluations = 93 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090185 | 0.090185 | 0.090185 | 0.0 | 63.56 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 26.28 Comm | 0.0053053 | 0.0053053 | 0.0053053 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.08 Other | | 0.008988 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 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 : 59864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59864 -234.07428 -234.07428 86.245303 -5.0876466 17.48538 246.33817 -234.07428 0 59900 -234.07693 -234.07693 7.3864364 12.698226 5.2026899 4.2583929 -234.07693 0 59923 -234.07729 -234.07729 10.903833 11.405208 11.829934 9.4763564 -234.07729 0 Loop time of 0.0886221 on 1 procs for 59 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.074284131 -234.077294103 -234.077294103 Force two-norm initial, final = 0.554028 0.0467596 Force max component initial, final = 0.541523 0.0260123 Final line search alpha, max atom move = 4.55567e-06 1.18503e-07 Iterations, force evaluations = 59 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056932 | 0.056932 | 0.056932 | 0.0 | 64.24 Neigh | 0.022972 | 0.022972 | 0.022972 | 0.0 | 25.92 Comm | 0.0032763 | 0.0032763 | 0.0032763 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.08 Other | | 0.005356 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 58 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 : 59923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59923 -234.03589 -234.03589 82.53997 -12.53959 25.250184 234.90932 -234.03589 0 59989 -234.0381 -234.0381 1.8113395 1.7153959 1.022456 2.6961666 -234.0381 0 Loop time of 0.0919552 on 1 procs for 66 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 = -234.035892964 -234.038103316 -234.038103316 Force two-norm initial, final = 0.528964 0.0101366 Force max component initial, final = 0.516516 0.00592691 Final line search alpha, max atom move = 6.10352e-05 3.6175e-07 Iterations, force evaluations = 66 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060344 | 0.060344 | 0.060344 | 0.0 | 65.62 Neigh | 0.022512 | 0.022512 | 0.022512 | 0.0 | 24.48 Comm | 0.0033531 | 0.0033531 | 0.0033531 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.005673 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 59989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59989 -233.99991 -233.99991 69.824952 -18.882942 14.927416 213.43038 -233.99991 0 60000 -234.00145 -234.00145 -17.586328 -37.574652 -2.1769319 -13.007401 -234.00145 0 60015 -234.00197 -234.00197 3.930934 -0.9986734 1.8262738 10.965202 -234.00197 0 Loop time of 0.0483289 on 1 procs for 26 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.999914988 -234.001968896 -234.001968896 Force two-norm initial, final = 0.4831 0.028511 Force max component initial, final = 0.469398 0.0241112 Final line search alpha, max atom move = 8.8159e-06 2.12562e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031971 | 0.031971 | 0.031971 | 0.0 | 66.15 Neigh | 0.011475 | 0.011475 | 0.011475 | 0.0 | 23.74 Comm | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 3.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003075 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 32 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 : 60015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60015 -233.96898 -233.96898 64.909915 -18.521662 16.355186 196.89622 -233.96898 0 60084 -233.97118 -233.97118 11.141088 6.468909 13.157363 13.796993 -233.97118 0 Loop time of 0.0962548 on 1 procs for 69 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.968980948 -233.971182583 -233.971182583 Force two-norm initial, final = 0.445166 0.0464815 Force max component initial, final = 0.433125 0.0303447 Final line search alpha, max atom move = 3.27368e-06 9.93388e-08 Iterations, force evaluations = 69 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060812 | 0.060812 | 0.060812 | 0.0 | 63.18 Neigh | 0.026097 | 0.026097 | 0.026097 | 0.0 | 27.11 Comm | 0.0036273 | 0.0036273 | 0.0036273 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.07 Other | | 0.005651 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 72 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 : 60084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60084 -233.94427 -233.94427 59.430735 -14.050257 27.253688 165.08877 -233.94427 0 60100 -233.94515 -233.94515 -7.3985072 -1.1500967 -9.0085676 -12.036857 -233.94515 0 60123 -233.94545 -233.94545 7.4212811 8.9247213 2.9969499 10.342172 -233.94545 0 Loop time of 0.0643311 on 1 procs for 39 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.944266985 -233.945453413 -233.945453413 Force two-norm initial, final = 0.376461 0.0329345 Force max component initial, final = 0.363222 0.0227518 Final line search alpha, max atom move = 6.20161e-06 1.41097e-07 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0411 | 0.0411 | 0.0411 | 0.0 | 63.89 Neigh | 0.01658 | 0.01658 | 0.01658 | 0.0 | 25.77 Comm | 0.002363 | 0.002363 | 0.002363 | 0.0 | 3.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004214 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60123 -233.92443 -233.92443 40.515947 -16.667267 14.933456 123.28165 -233.92443 0 60156 -233.92496 -233.92496 4.3666735 2.7716808 2.6964006 7.6319389 -233.92496 0 Loop time of 0.065455 on 1 procs for 33 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.924429553 -233.924964259 -233.924964259 Force two-norm initial, final = 0.279719 0.024343 Force max component initial, final = 0.271287 0.0167921 Final line search alpha, max atom move = 1.72278e-05 2.8929e-07 Iterations, force evaluations = 33 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040979 | 0.040979 | 0.040979 | 0.0 | 62.61 Neigh | 0.017647 | 0.017647 | 0.017647 | 0.0 | 26.96 Comm | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.10 Other | | 0.004299 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60156 -233.90935 -233.90935 24.807538 -23.250803 11.514432 86.158985 -233.90935 0 60200 -233.91 -233.91 -3.0422119 -1.0604917 -5.9417288 -2.1244153 -233.91 0 60207 -233.91004 -233.91004 -1.0331502 -5.1375056 -3.708659 5.7467139 -233.91004 0 Loop time of 0.0807409 on 1 procs for 51 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.909354014 -233.910036115 -233.910036115 Force two-norm initial, final = 0.203144 0.0213042 Force max component initial, final = 0.189617 0.0126465 Final line search alpha, max atom move = 2.58489e-05 3.26899e-07 Iterations, force evaluations = 51 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054129 | 0.054129 | 0.054129 | 0.0 | 67.04 Neigh | 0.018335 | 0.018335 | 0.018335 | 0.0 | 22.71 Comm | 0.0028706 | 0.0028706 | 0.0028706 | 0.0 | 3.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.09 Other | | 0.005316 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 44 Dangerous builds = 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 : 60207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60207 -233.90043 -233.90043 9.6387626 -24.001212 1.400576 51.516924 -233.90043 0 60224 -233.90058 -233.90058 8.8776652 5.8325323 6.9704561 13.830007 -233.90058 0 Loop time of 0.0314469 on 1 procs for 17 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.900425283 -233.900583815 -233.900583815 Force two-norm initial, final = 0.127653 0.0380335 Force max component initial, final = 0.113388 0.030437 Final line search alpha, max atom move = 5.01324e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022954 | 0.022954 | 0.022954 | 0.0 | 72.99 Neigh | 0.0053885 | 0.0053885 | 0.0053885 | 0.0 | 17.14 Comm | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002047 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 60224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60224 -233.8972 -233.8972 12.58317 -0.5266037 8.2469748 30.02914 -233.8972 0 60225 -233.8972 -233.8972 12.58317 -0.5266037 8.2469748 30.02914 -233.8972 0 Loop time of 0.0138431 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.897196013 -233.897196013 -233.897196013 Force two-norm initial, final = 0.07027 0.07027 Force max component initial, final = 0.0660946 0.0660946 Final line search alpha, max atom move = 2.30863e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011801 | 0.011801 | 0.011801 | 0.0 | 85.25 Neigh | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 4.73 Comm | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.14 Other | | 0.001003 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 60225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60225 -233.90018 -233.90018 10.159464 7.4267937 5.6359161 17.415683 -233.90018 0 60269 -233.90018 -233.90018 9.5549466 6.8612506 5.0893339 16.714255 -233.90018 0 Loop time of 0.143943 on 1 procs for 44 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.900181121 -233.900181162 -233.900181162 Force two-norm initial, final = 0.0450224 0.0429362 Force max component initial, final = 0.0383322 0.0367883 Final line search alpha, max atom move = 0.0339782 0.00125 Iterations, force evaluations = 44 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095453 | 0.095453 | 0.095453 | 0.0 | 66.31 Neigh | 0.033325 | 0.033325 | 0.033325 | 0.0 | 23.15 Comm | 0.0052996 | 0.0052996 | 0.0052996 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.09 Other | | 0.009737 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 88 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 : 60269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60269 -233.90925 -233.90925 0.18461699 27.128756 -1.4816367 -25.093268 -233.90925 0 60273 -233.90926 -233.90926 4.8241438 1.9635803 7.8019039 4.7069473 -233.90926 0 Loop time of 0.0173731 on 1 procs for 4 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.90925149 -233.909260538 -233.909260538 Force two-norm initial, final = 0.0827399 0.0250779 Force max component initial, final = 0.0597109 0.0171726 Final line search alpha, max atom move = 1.77711e-05 3.05176e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013404 | 0.013404 | 0.013404 | 0.0 | 77.15 Neigh | 0.0022416 | 0.0022416 | 0.0022416 | 0.0 | 12.90 Comm | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.00119 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 60273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60273 -233.92367 -233.92367 -13.216873 28.956218 -2.2524353 -66.354401 -233.92367 0 60300 -233.92404 -233.92404 27.158886 11.897191 45.348917 24.230549 -233.92404 0 60306 -233.92405 -233.92405 5.3476981 2.8370513 7.5492348 5.6568082 -233.92405 0 Loop time of 0.056787 on 1 procs for 33 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.923668123 -233.924046032 -233.924046032 Force two-norm initial, final = 0.164973 0.0230486 Force max component initial, final = 0.146046 0.0166152 Final line search alpha, max atom move = 1.33336e-05 2.2154e-07 Iterations, force evaluations = 33 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036359 | 0.036359 | 0.036359 | 0.0 | 64.03 Neigh | 0.014652 | 0.014652 | 0.014652 | 0.0 | 25.80 Comm | 0.0021286 | 0.0021286 | 0.0021286 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.003577 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 38 Dangerous builds = 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 : 60306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60306 -233.94341 -233.94341 -24.669943 29.530817 -5.6056128 -97.935034 -233.94341 0 60319 -233.94381 -233.94381 11.625006 2.6999419 11.634503 20.540573 -233.94381 0 Loop time of 0.038625 on 1 procs for 13 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.943408725 -233.943814294 -233.943814294 Force two-norm initial, final = 0.230886 0.0549552 Force max component initial, final = 0.215539 0.0452135 Final line search alpha, max atom move = 3.37483e-06 1.52588e-07 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02592 | 0.02592 | 0.02592 | 0.0 | 67.11 Neigh | 0.0086067 | 0.0086067 | 0.0086067 | 0.0 | 22.28 Comm | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002616 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 60319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60319 -233.96744 -233.96744 -31.819475 22.981808 -3.6327171 -114.80752 -233.96744 0 60357 -233.96879 -233.96879 6.0868446 11.758382 0.87659808 5.6255537 -233.96879 0 Loop time of 0.0531731 on 1 procs for 38 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.967443863 -233.968794708 -233.968794708 Force two-norm initial, final = 0.267427 0.0307008 Force max component initial, final = 0.252644 0.0258693 Final line search alpha, max atom move = 1.17968e-05 3.05176e-07 Iterations, force evaluations = 38 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037441 | 0.037441 | 0.037441 | 0.0 | 70.41 Neigh | 0.010616 | 0.010616 | 0.010616 | 0.0 | 19.96 Comm | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.003298 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 60357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60357 -233.99701 -233.99701 -50.449466 25.712756 -15.15173 -161.90942 -233.99701 0 60397 -233.99871 -233.99871 7.2523547 7.5401544 7.9170014 6.2999084 -233.99871 0 Loop time of 0.0588489 on 1 procs for 40 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.997013812 -233.998709435 -233.998709435 Force two-norm initial, final = 0.371682 0.0309182 Force max component initial, final = 0.356245 0.0174165 Final line search alpha, max atom move = 1.09111e-05 1.90033e-07 Iterations, force evaluations = 40 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038596 | 0.038596 | 0.038596 | 0.0 | 65.58 Neigh | 0.014612 | 0.014612 | 0.014612 | 0.0 | 24.83 Comm | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.003473 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 60397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60397 -234.03099 -234.03099 -57.215984 21.170997 -7.2832718 -185.53568 -234.03099 0 60400 -234.03113 -234.03113 19.8188 -5.9513532 1.1143389 64.293415 -234.03113 0 60432 -234.03324 -234.03324 2.2252768 6.4170821 -10.035654 10.294402 -234.03324 0 Loop time of 0.0527911 on 1 procs for 35 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.030986061 -234.033237177 -234.033237177 Force two-norm initial, final = 0.422277 0.0381413 Force max component initial, final = 0.408148 0.0226511 Final line search alpha, max atom move = 5.78623e-06 1.31065e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035087 | 0.035087 | 0.035087 | 0.0 | 66.46 Neigh | 0.012716 | 0.012716 | 0.012716 | 0.0 | 24.09 Comm | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 3.67 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.002996 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 38 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 : 60432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60432 -234.06869 -234.06869 -66.747729 23.366579 -24.186886 -199.42288 -234.06869 0 60496 -234.07192 -234.07192 3.0073481 1.2772995 4.4713752 3.2733697 -234.07192 0 Loop time of 0.086339 on 1 procs for 64 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.068690898 -234.071924856 -234.071924856 Force two-norm initial, final = 0.454327 0.0185167 Force max component initial, final = 0.438603 0.00983227 Final line search alpha, max atom move = 3.05176e-05 3.00057e-07 Iterations, force evaluations = 64 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057954 | 0.057954 | 0.057954 | 0.0 | 67.12 Neigh | 0.020078 | 0.020078 | 0.020078 | 0.0 | 23.25 Comm | 0.0030661 | 0.0030661 | 0.0030661 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.09 Other | | 0.005162 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 60496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60496 -234.10896 -234.10896 -70.75259 15.683322 -8.9570735 -218.98402 -234.10896 0 60500 -234.10928 -234.10928 -239.97383 -294.15751 -217.3929 -208.37107 -234.10928 0 60519 -234.11144 -234.11144 14.935679 3.2595201 22.233816 19.3137 -234.11144 0 Loop time of 0.040591 on 1 procs for 23 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 = -234.108958411 -234.111437843 -234.111437843 Force two-norm initial, final = 0.495572 0.0709901 Force max component initial, final = 0.48151 0.0488757 Final line search alpha, max atom move = 1.5306e-06 7.48091e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028265 | 0.028265 | 0.028265 | 0.0 | 69.63 Neigh | 0.0082805 | 0.0082805 | 0.0082805 | 0.0 | 20.40 Comm | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 3.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.06 Other | | 0.002614 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 60519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60519 -234.14745 -234.14745 -63.740104 4.8156193 9.5679222 -205.60385 -234.14745 0 60547 -234.1513 -234.1513 3.2782808 2.1940741 -2.1353914 9.7761596 -234.1513 0 Loop time of 0.050786 on 1 procs for 28 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.147449316 -234.151299869 -234.151299869 Force two-norm initial, final = 0.46602 0.0383467 Force max component initial, final = 0.451971 0.0214975 Final line search alpha, max atom move = 6.77289e-06 1.456e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033421 | 0.033421 | 0.033421 | 0.0 | 65.81 Neigh | 0.01227 | 0.01227 | 0.01227 | 0.0 | 24.16 Comm | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003138 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 38 Dangerous builds = 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 : 60547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60547 -234.18491 -234.18491 -78.850793 -14.623587 -12.397085 -209.53171 -234.18491 0 60576 -234.18933 -234.18933 12.118997 22.03958 -11.212777 25.530188 -234.18933 0 Loop time of 0.050272 on 1 procs for 29 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184906972 -234.189328886 -234.189328886 Force two-norm initial, final = 0.47905 0.0849989 Force max component initial, final = 0.460503 0.0561257 Final line search alpha, max atom move = 1.36458e-06 7.65881e-08 Iterations, force evaluations = 29 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033729 | 0.033729 | 0.033729 | 0.0 | 67.09 Neigh | 0.011435 | 0.011435 | 0.011435 | 0.0 | 22.75 Comm | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003275 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 60576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60576 -234.21901 -234.21901 -68.934461 -14.218335 -15.926846 -176.6582 -234.21901 0 60600 -234.2228 -234.2228 -21.377684 59.334271 -94.258788 -29.208535 -234.2228 0 60678 -234.22666 -234.22666 13.946312 29.272989 3.2046895 9.3612567 -234.22666 0 Loop time of 0.142191 on 1 procs for 102 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 = -234.219009535 -234.226662309 -234.226662309 Force two-norm initial, final = 0.40813 0.0696463 Force max component initial, final = 0.388147 0.0642894 Final line search alpha, max atom move = 2.07994e-06 1.33718e-07 Iterations, force evaluations = 102 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085596 | 0.085596 | 0.085596 | 0.0 | 60.20 Neigh | 0.042475 | 0.042475 | 0.042475 | 0.0 | 29.87 Comm | 0.0055676 | 0.0055676 | 0.0055676 | 0.0 | 3.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.08 Other | | 0.008422 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 110 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 : 60678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60678 -234.25202 -234.25202 -60.949427 -24.175793 9.1660838 -167.83857 -234.25202 0 60696 -234.2535 -234.2535 15.369699 28.007152 -3.304588 21.406535 -234.2535 0 Loop time of 0.0362639 on 1 procs for 18 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252020407 -234.253495423 -234.253495423 Force two-norm initial, final = 0.382929 0.0810162 Force max component initial, final = 0.368665 0.0615049 Final line search alpha, max atom move = 1.21692e-06 7.48466e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026529 | 0.026529 | 0.026529 | 0.0 | 73.16 Neigh | 0.0060453 | 0.0060453 | 0.0060453 | 0.0 | 16.67 Comm | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002463 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 60696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60696 -234.26866 -234.26866 -39.894457 -35.82854 16.380182 -100.23501 -234.26866 0 60700 -234.26875 -234.26875 -90.306807 -58.657268 -145.28631 -66.976848 -234.26875 0 60718 -234.2698 -234.2698 10.257821 14.919694 23.362677 -7.5089067 -234.2698 0 Loop time of 0.0398419 on 1 procs for 22 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 = -234.268664036 -234.269804531 -234.269804531 Force two-norm initial, final = 0.244714 0.0700849 Force max component initial, final = 0.220127 0.051296 Final line search alpha, max atom move = 1.7454e-06 8.95322e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026769 | 0.026769 | 0.026769 | 0.0 | 67.19 Neigh | 0.0091753 | 0.0091753 | 0.0091753 | 0.0 | 23.03 Comm | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.002451 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3473 ave 3473 max 3473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 26 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 : 60718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60718 -234.2738 -234.2738 -20.299278 -53.935978 58.905997 -65.867852 -234.2738 0 60722 -234.27385 -234.27385 -0.66001127 0.21744532 -9.9790342 7.781555 -234.27385 0 Loop time of 0.0167451 on 1 procs for 4 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273798576 -234.273850919 -234.273850919 Force two-norm initial, final = 0.228764 0.0377567 Force max component initial, final = 0.144634 0.0219036 Final line search alpha, max atom move = 4.54009e-06 9.94441e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013851 | 0.013851 | 0.013851 | 0.0 | 82.72 Neigh | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 7.44 Comm | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001165 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 60722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60722 -234.26671 -234.26671 -4.3253699 -65.376481 37.654029 14.746343 -234.26671 0 60724 -234.26675 -234.26675 19.426665 16.897662 25.929185 15.453148 -234.26675 0 Loop time of 0.0194001 on 1 procs for 2 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26671174 -234.266751413 -234.266751413 Force two-norm initial, final = 0.170742 0.0801741 Force max component initial, final = 0.143548 0.0569213 Final line search alpha, max atom move = 1.06079e-06 6.03818e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017067 | 0.017067 | 0.017067 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001756 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 60724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60724 -234.25117 -234.25117 39.936492 -41.168811 82.229432 78.748856 -234.25117 0 60751 -234.2517 -234.2517 1.0407701 1.3081482 1.5243277 0.28983447 -234.2517 0 Loop time of 0.053618 on 1 procs for 27 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25116714 -234.251698032 -234.251698032 Force two-norm initial, final = 0.269263 0.015644 Force max component initial, final = 0.180543 0.00334631 Final line search alpha, max atom move = 3.05176e-05 1.02121e-07 Iterations, force evaluations = 27 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03891 | 0.03891 | 0.03891 | 0.0 | 72.57 Neigh | 0.0091538 | 0.0091538 | 0.0091538 | 0.0 | 17.07 Comm | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003718 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 60751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60751 -234.2314 -234.2314 41.115535 -44.413805 61.683724 106.07669 -234.2314 0 60786 -234.23196 -234.23196 8.3839125 8.6157808 19.892543 -3.3565863 -234.23196 0 Loop time of 0.0629551 on 1 procs for 35 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.231404074 -234.231956578 -234.231956578 Force two-norm initial, final = 0.290154 0.0521413 Force max component initial, final = 0.232923 0.0436792 Final line search alpha, max atom move = 3.49064e-06 1.52468e-07 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043006 | 0.043006 | 0.043006 | 0.0 | 68.31 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 21.35 Comm | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.004201 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60786 -234.25043 -234.25043 -40.671247 -7.7074902 6.0755763 -120.38183 -234.25043 0 60798 -234.25088 -234.25088 11.494043 20.173756 -5.2662768 19.574649 -234.25088 0 Loop time of 0.0370989 on 1 procs for 12 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250432106 -234.250879631 -234.250879631 Force two-norm initial, final = 0.269543 0.0662579 Force max component initial, final = 0.264357 0.0442955 Final line search alpha, max atom move = 1.60553e-06 7.11176e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026088 | 0.026088 | 0.026088 | 0.0 | 70.32 Neigh | 0.0068924 | 0.0068924 | 0.0068924 | 0.0 | 18.58 Comm | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002814 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 60798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60798 -234.23254 -234.23254 64.781206 -9.6090267 60.75305 143.1996 -234.23254 0 60800 -234.23258 -234.23258 -12.324776 -13.09128 -4.286948 -19.5961 -234.23258 0 60810 -234.23291 -234.23291 1.3815818 -0.69172513 2.4879968 2.3484739 -234.23291 0 Loop time of 0.0312459 on 1 procs for 12 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.232542245 -234.232911745 -234.232911745 Force two-norm initial, final = 0.345681 0.0122656 Force max component initial, final = 0.314424 0.00546344 Final line search alpha, max atom move = 6.10352e-05 3.33462e-07 Iterations, force evaluations = 12 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022975 | 0.022975 | 0.022975 | 0.0 | 73.53 Neigh | 0.0047939 | 0.0047939 | 0.0047939 | 0.0 | 15.34 Comm | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 3.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002403 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 12 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 : 60810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60810 -234.21566 -234.21566 63.080923 -17.247412 65.166132 141.32405 -234.21566 0 60837 -234.21657 -234.21657 0.55420176 1.9834699 0.44492403 -0.76578859 -234.21657 0 Loop time of 0.0560958 on 1 procs for 27 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.215663792 -234.216565824 -234.216565824 Force two-norm initial, final = 0.349902 0.0108829 Force max component initial, final = 0.310353 0.00435737 Final line search alpha, max atom move = 6.10352e-05 2.65953e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03993 | 0.03993 | 0.03993 | 0.0 | 71.18 Neigh | 0.0097721 | 0.0097721 | 0.0097721 | 0.0 | 17.42 Comm | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.10 Other | | 0.004421 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 20 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 : 60837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60837 -234.20285 -234.20285 64.016055 -0.93396392 54.907579 138.07455 -234.20285 0 60864 -234.20382 -234.20382 3.6667044 -0.51716563 5.4470495 6.0702295 -234.20382 0 Loop time of 0.0423651 on 1 procs for 27 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202849799 -234.203823802 -234.203823802 Force two-norm initial, final = 0.331924 0.0207272 Force max component initial, final = 0.303265 0.0133311 Final line search alpha, max atom move = 2.18329e-05 2.91056e-07 Iterations, force evaluations = 27 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029069 | 0.029069 | 0.029069 | 0.0 | 68.62 Neigh | 0.0089307 | 0.0089307 | 0.0089307 | 0.0 | 21.08 Comm | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.11 Other | | 0.002848 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 60864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60864 -234.19447 -234.19447 63.456791 9.4052111 48.636656 132.32851 -234.19447 0 60880 -234.19509 -234.19509 37.171024 53.461873 17.119793 40.931407 -234.19509 0 Loop time of 0.036422 on 1 procs for 16 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194474995 -234.195092177 -234.195092177 Force two-norm initial, final = 0.315234 0.153216 Force max component initial, final = 0.29069 0.117474 Final line search alpha, max atom move = 2.47917e-07 2.91237e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026177 | 0.026177 | 0.026177 | 0.0 | 71.87 Neigh | 0.0063853 | 0.0063853 | 0.0063853 | 0.0 | 17.53 Comm | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.11 Other | | 0.002596 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60880 -234.1896 -234.1896 87.545306 71.115336 47.580839 143.93974 -234.1896 0 60900 -234.19026 -234.19026 -6.0088888 12.010743 -16.61301 -13.424399 -234.19026 0 60913 -234.19044 -234.19044 7.2458919 7.4041007 8.8920348 5.4415404 -234.19044 0 Loop time of 0.05281 on 1 procs for 33 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 = -234.189600757 -234.190444962 -234.190444962 Force two-norm initial, final = 0.370991 0.0318346 Force max component initial, final = 0.316221 0.0195411 Final line search alpha, max atom move = 6.95234e-06 1.35857e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034862 | 0.034862 | 0.034862 | 0.0 | 66.01 Neigh | 0.01262 | 0.01262 | 0.01262 | 0.0 | 23.90 Comm | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 3.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003392 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60913 -234.18827 -234.18827 39.96988 22.582567 25.433252 71.893821 -234.18827 0 60922 -234.18849 -234.18849 8.256721 2.087112 4.2453521 18.437699 -234.18849 0 Loop time of 0.032295 on 1 procs for 9 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 = -234.188270722 -234.18848805 -234.18848805 Force two-norm initial, final = 0.178413 0.0466938 Force max component initial, final = 0.157974 0.0405136 Final line search alpha, max atom move = 3.38093e-06 1.36974e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020993 | 0.020993 | 0.020993 | 0.0 | 65.00 Neigh | 0.0078139 | 0.0078139 | 0.0078139 | 0.0 | 24.20 Comm | 0.001215 | 0.001215 | 0.001215 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002243 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 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 : 60922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60922 -234.18861 -234.18861 17.562828 5.7744452 6.5521814 40.361858 -234.18861 0 60925 -234.18862 -234.18862 5.1541426 6.6077389 6.0797682 2.7749208 -234.18862 0 Loop time of 0.0172141 on 1 procs for 3 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.188613616 -234.188617486 -234.188617486 Force two-norm initial, final = 0.0933624 0.0300567 Force max component initial, final = 0.0886956 0.0145215 Final line search alpha, max atom move = 9.04561e-06 1.31356e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013441 | 0.013441 | 0.013441 | 0.0 | 78.08 Neigh | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 11.61 Comm | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001225 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60925 -234.19069 -234.19069 -8.6559377 -1.3309259 -5.5110514 -19.125836 -234.19069 0 60932 -234.19085 -234.19085 36.77717 12.207078 45.861683 52.262748 -234.19085 0 Loop time of 0.0213251 on 1 procs for 7 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.190694692 -234.190854207 -234.190854207 Force two-norm initial, final = 0.0543701 0.155725 Force max component initial, final = 0.0420304 0.114852 Final line search alpha, max atom move = 4.77449e-07 5.48359e-08 Iterations, force evaluations = 7 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016569 | 0.016569 | 0.016569 | 0.0 | 77.70 Neigh | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 12.21 Comm | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001481 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60932 -234.1954 -234.1954 5.2954115 0.76442805 21.073561 -5.9517547 -234.1954 0 60933 -234.1954 -234.1954 5.2954115 0.76442805 21.073561 -5.9517547 -234.1954 0 Loop time of 0.012059 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.195395034 -234.195395034 -234.195395034 Force two-norm initial, final = 0.0571471 0.0571471 Force max component initial, final = 0.0463056 0.0463056 Final line search alpha, max atom move = 3.29524e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010859 | 0.010859 | 0.010859 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.12 Other | | 0.0008712 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 60933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60933 -234.20252 -234.20252 -35.266641 -4.608008 -14.388185 -86.803731 -234.20252 0 60943 -234.20334 -234.20334 14.233004 17.008614 18.459261 7.2311362 -234.20334 0 Loop time of 0.036695 on 1 procs for 10 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.202520874 -234.20334237 -234.20334237 Force two-norm initial, final = 0.206989 0.0627729 Force max component initial, final = 0.190737 0.0405544 Final line search alpha, max atom move = 1.54078e-06 6.24853e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024666 | 0.024666 | 0.024666 | 0.0 | 67.22 Neigh | 0.0080564 | 0.0080564 | 0.0080564 | 0.0 | 21.96 Comm | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002638 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60943 -234.21389 -234.21389 -31.369951 21.43913 -26.520573 -89.028411 -234.21389 0 60957 -234.21491 -234.21491 27.816973 46.358303 2.1407273 34.951889 -234.21491 0 Loop time of 0.031251 on 1 procs for 14 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.213889833 -234.214909035 -234.214909035 Force two-norm initial, final = 0.22174 0.129574 Force max component initial, final = 0.195599 0.101834 Final line search alpha, max atom move = 3.74598e-07 3.8147e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023915 | 0.023915 | 0.023915 | 0.0 | 76.53 Neigh | 0.0041578 | 0.0041578 | 0.0041578 | 0.0 | 13.30 Comm | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002169 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 11 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 : 60957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60957 -234.22887 -234.22887 -19.670543 60.84357 -50.731544 -69.123655 -234.22887 0 60968 -234.22971 -234.22971 21.54906 10.966228 29.703139 23.977813 -234.22971 0 Loop time of 0.0244861 on 1 procs for 11 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228874662 -234.22971445 -234.22971445 Force two-norm initial, final = 0.238221 0.091043 Force max component initial, final = 0.151843 0.0652552 Final line search alpha, max atom move = 9.32309e-07 6.0838e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018125 | 0.018125 | 0.018125 | 0.0 | 74.02 Neigh | 0.0040061 | 0.0040061 | 0.0040061 | 0.0 | 16.36 Comm | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.12 Other | | 0.001556 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 60968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60968 -234.2457 -234.2457 -22.946655 36.010942 -28.027773 -76.823133 -234.2457 0 60979 -234.24642 -234.24642 5.2544039 -0.66064134 1.7647661 14.659087 -234.24642 0 Loop time of 0.027565 on 1 procs for 11 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245701608 -234.246422112 -234.246422112 Force two-norm initial, final = 0.202756 0.0420532 Force max component initial, final = 0.168737 0.0322022 Final line search alpha, max atom move = 4.34986e-06 1.40075e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019166 | 0.019166 | 0.019166 | 0.0 | 69.53 Neigh | 0.0057054 | 0.0057054 | 0.0057054 | 0.0 | 20.70 Comm | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001691 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60979 -234.26192 -234.26192 -29.24454 37.860163 -57.175058 -68.418724 -234.26192 0 61000 -234.26262 -234.26262 -16.749155 -19.674366 -47.840369 17.267269 -234.26262 0 61019 -234.26294 -234.26294 5.8136128 5.4586952 7.449557 4.5325861 -234.26294 0 Loop time of 0.0668252 on 1 procs for 40 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261921968 -234.262942785 -234.262942785 Force two-norm initial, final = 0.216969 0.025114 Force max component initial, final = 0.150265 0.0163625 Final line search alpha, max atom move = 1.2686e-05 2.07575e-07 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045537 | 0.045537 | 0.045537 | 0.0 | 68.14 Neigh | 0.0145 | 0.0145 | 0.0145 | 0.0 | 21.70 Comm | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.10 Other | | 0.004369 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 39 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 : 61019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61019 -234.27457 -234.27457 -11.495195 60.019419 -49.052562 -45.452443 -234.27457 0 61022 -234.2746 -234.2746 -7.3157659 -7.3238337 -13.588625 -1.0348387 -234.2746 0 Loop time of 0.0172789 on 1 procs for 3 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.274566362 -234.274598926 -234.274598926 Force two-norm initial, final = 0.199859 0.046356 Force max component initial, final = 0.131805 0.0298458 Final line search alpha, max atom move = 4.87659e-06 1.45546e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014931 | 0.014931 | 0.014931 | 0.0 | 86.41 Neigh | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 3.77 Comm | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001252 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 2 Dangerous builds = 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 : 61022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61022 -234.27834 -234.27834 -2.5033159 57.287208 -61.556842 -3.2403142 -234.27834 0 61024 -234.27836 -234.27836 12.026675 15.00593 9.4939611 11.580134 -234.27836 0 Loop time of 0.0140591 on 1 procs for 2 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.278344533 -234.278364312 -234.278364312 Force two-norm initial, final = 0.187545 0.0565009 Force max component initial, final = 0.13518 0.0329441 Final line search alpha, max atom move = 2.08418e-06 6.86612e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012054 | 0.012054 | 0.012054 | 0.0 | 85.74 Neigh | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 4.54 Comm | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.21 Other | | 0.0009735 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61024 -234.27152 -234.27152 41.364772 84.355588 -27.07296 66.811687 -234.27152 0 61044 -234.2716 -234.2716 0.93428252 1.2577558 -1.6358823 3.180974 -234.2716 0 Loop time of 0.0369961 on 1 procs for 20 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.271521475 -234.271597292 -234.271597292 Force two-norm initial, final = 0.24387 0.0139084 Force max component initial, final = 0.18524 0.00698513 Final line search alpha, max atom move = 6.10352e-05 4.26339e-07 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027521 | 0.027521 | 0.027521 | 0.0 | 74.39 Neigh | 0.0057044 | 0.0057044 | 0.0057044 | 0.0 | 15.42 Comm | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002584 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 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 : 61044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61044 -234.25223 -234.25223 54.61303 67.72561 -25.502092 121.61557 -234.25223 0 61065 -234.25302 -234.25302 8.5595034 11.349524 12.68312 1.6458658 -234.25302 0 Loop time of 0.0371361 on 1 procs for 21 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252228714 -234.253019354 -234.253019354 Force two-norm initial, final = 0.317813 0.0386892 Force max component initial, final = 0.267085 0.027864 Final line search alpha, max atom move = 4.82333e-06 1.34397e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024878 | 0.024878 | 0.024878 | 0.0 | 66.99 Neigh | 0.008673 | 0.008673 | 0.008673 | 0.0 | 23.35 Comm | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002236 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 26 Dangerous builds = 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 : 61065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61065 -234.2222 -234.2222 81.927459 65.378012 2.2049457 178.19942 -234.2222 0 61082 -234.22399 -234.22399 -11.529447 -13.118903 -3.8322796 -17.63716 -234.22399 0 Loop time of 0.035857 on 1 procs for 17 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.222198124 -234.223989031 -234.223989031 Force two-norm initial, final = 0.428632 0.0518313 Force max component initial, final = 0.391395 0.0387322 Final line search alpha, max atom move = 4.82811e-06 1.87004e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025024 | 0.025024 | 0.025024 | 0.0 | 69.79 Neigh | 0.007179 | 0.007179 | 0.007179 | 0.0 | 20.02 Comm | 0.001214 | 0.001214 | 0.001214 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002405 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61082 -234.18429 -234.18429 74.670664 22.361218 -3.3343674 204.98514 -234.18429 0 61100 -234.1872 -234.1872 10.644089 39.660456 -39.539753 31.811562 -234.1872 0 61105 -234.18728 -234.18728 12.600242 8.7800061 20.791319 8.2294005 -234.18728 0 Loop time of 0.041115 on 1 procs for 23 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.184291141 -234.187279999 -234.187279999 Force two-norm initial, final = 0.469339 0.058813 Force max component initial, final = 0.45033 0.0456905 Final line search alpha, max atom move = 3.3396e-06 1.52588e-07 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029384 | 0.029384 | 0.029384 | 0.0 | 71.47 Neigh | 0.0075085 | 0.0075085 | 0.0075085 | 0.0 | 18.26 Comm | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 3.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002783 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 61105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61105 -234.14187 -234.14187 104.01798 22.958254 28.642896 260.45279 -234.14187 0 61159 -234.1475 -234.1475 13.626421 17.531783 11.520083 11.827398 -234.1475 0 Loop time of 0.0867901 on 1 procs for 54 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.141868232 -234.147498026 -234.147498026 Force two-norm initial, final = 0.595614 0.0537704 Force max component initial, final = 0.572283 0.0385411 Final line search alpha, max atom move = 3.95909e-06 1.52588e-07 Iterations, force evaluations = 54 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057721 | 0.057721 | 0.057721 | 0.0 | 66.51 Neigh | 0.020432 | 0.020432 | 0.020432 | 0.0 | 23.54 Comm | 0.0030844 | 0.0030844 | 0.0030844 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.08 Other | | 0.005479 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 53 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 : 61159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61159 -234.10177 -234.10177 101.58306 12.884739 23.792025 268.07241 -234.10177 0 61177 -234.10484 -234.10484 8.2658421 6.478773 6.274413 12.04434 -234.10484 0 Loop time of 0.0365801 on 1 procs for 18 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.101766747 -234.10483606 -234.10483606 Force two-norm initial, final = 0.606745 0.0406644 Force max component initial, final = 0.589173 0.0264639 Final line search alpha, max atom move = 5.77076e-06 1.52717e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025674 | 0.025674 | 0.025674 | 0.0 | 70.19 Neigh | 0.0072114 | 0.0072114 | 0.0072114 | 0.0 | 19.71 Comm | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002417 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 61177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61177 -234.05864 -234.05864 91.767581 -12.361589 20.076095 267.58824 -234.05864 0 61200 -234.06331 -234.06331 -147.74023 -107.75642 -208.69612 -126.76816 -234.06331 0 61258 -234.06498 -234.06498 2.2070381 -0.40132809 1.778227 5.2442155 -234.06498 0 Loop time of 0.117674 on 1 procs for 81 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.058639982 -234.064978023 -234.064978023 Force two-norm initial, final = 0.606736 0.0170278 Force max component initial, final = 0.588259 0.0115264 Final line search alpha, max atom move = 2.64763e-05 3.05176e-07 Iterations, force evaluations = 81 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079669 | 0.079669 | 0.079669 | 0.0 | 67.70 Neigh | 0.026031 | 0.026031 | 0.026031 | 0.0 | 22.12 Comm | 0.0041366 | 0.0041366 | 0.0041366 | 0.0 | 3.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.10 Other | | 0.00771 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 61258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61258 -234.02332 -234.02332 76.601483 -22.552001 14.874396 237.48205 -234.02332 0 61300 -234.02613 -234.02613 -88.491575 -116.99465 -101.39449 -47.085589 -234.02613 0 61352 -234.02645 -234.02645 1.7199165 1.727173 1.6788867 1.7536897 -234.02645 0 Loop time of 0.153955 on 1 procs for 94 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.023319103 -234.026454098 -234.026454098 Force two-norm initial, final = 0.536981 0.00753145 Force max component initial, final = 0.522215 0.00385539 Final line search alpha, max atom move = 0.00012207 4.70629e-07 Iterations, force evaluations = 94 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097974 | 0.097974 | 0.097974 | 0.0 | 63.64 Neigh | 0.040604 | 0.040604 | 0.040604 | 0.0 | 26.37 Comm | 0.0056589 | 0.0056589 | 0.0056589 | 0.0 | 3.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.08 Other | | 0.009578 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 98 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 : 61352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61352 -233.98911 -233.98911 69.183635 -17.597346 13.817701 211.33055 -233.98911 0 61400 -233.99113 -233.99113 8.6566698 -0.80026321 22.254334 4.5159384 -233.99113 0 61404 -233.99113 -233.99113 2.2262637 2.5209158 3.3047035 0.85317195 -233.99113 0 Loop time of 0.0700219 on 1 procs for 52 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.989110251 -233.991126828 -233.991126828 Force two-norm initial, final = 0.477995 0.0112928 Force max component initial, final = 0.464816 0.00727032 Final line search alpha, max atom move = 6.10352e-05 4.43745e-07 Iterations, force evaluations = 52 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047093 | 0.047093 | 0.047093 | 0.0 | 67.26 Neigh | 0.016125 | 0.016125 | 0.016125 | 0.0 | 23.03 Comm | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.004296 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 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 : 61404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61404 -233.95876 -233.95876 60.452458 -15.818376 14.742906 182.43284 -233.95876 0 61449 -233.96055 -233.96055 12.767883 31.525706 -10.091026 16.868967 -233.96055 0 Loop time of 0.0670581 on 1 procs for 45 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.958760313 -233.960552304 -233.960552304 Force two-norm initial, final = 0.412633 0.0826498 Force max component initial, final = 0.401342 0.0693832 Final line search alpha, max atom move = 1.52817e-06 1.06029e-07 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043433 | 0.043433 | 0.043433 | 0.0 | 64.77 Neigh | 0.017171 | 0.017171 | 0.017171 | 0.0 | 25.61 Comm | 0.0024762 | 0.0024762 | 0.0024762 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.003927 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 48 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 : 61449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61449 -233.93384 -233.93384 57.294025 8.8891335 0.08734254 162.9056 -233.93384 0 61491 -233.93482 -233.93482 4.6643998 6.2943028 5.5670127 2.1318838 -233.93482 0 Loop time of 0.064559 on 1 procs for 42 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 = -233.933841364 -233.934815275 -233.934815275 Force two-norm initial, final = 0.364724 0.0241285 Force max component initial, final = 0.358444 0.0138526 Final line search alpha, max atom move = 1.10151e-05 1.52588e-07 Iterations, force evaluations = 42 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0432 | 0.0432 | 0.0432 | 0.0 | 66.92 Neigh | 0.014799 | 0.014799 | 0.014799 | 0.0 | 22.92 Comm | 0.0023768 | 0.0023768 | 0.0023768 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.07 Other | | 0.004137 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 61491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61491 -233.9135 -233.9135 35.186331 -20.913013 13.957115 112.51489 -233.9135 0 61500 -233.91391 -233.91391 -7.8274383 -1.0550003 -8.8351099 -13.592205 -233.91391 0 61520 -233.91412 -233.91412 2.2403596 0.49621995 -0.9191117 7.1439705 -233.91412 0 Loop time of 0.0500898 on 1 procs for 29 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.913497833 -233.914119831 -233.914119831 Force two-norm initial, final = 0.259489 0.0221972 Force max component initial, final = 0.24761 0.0157205 Final line search alpha, max atom move = 1.94126e-05 3.05176e-07 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033957 | 0.033957 | 0.033957 | 0.0 | 67.79 Neigh | 0.011196 | 0.011196 | 0.011196 | 0.0 | 22.35 Comm | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 3.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003113 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 61520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61520 -233.89846 -233.89846 21.091438 -25.366427 5.1721244 83.468617 -233.89846 0 61561 -233.89874 -233.89874 7.6490849 4.1554799 10.221266 8.570509 -233.89874 0 Loop time of 0.0629201 on 1 procs for 41 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.898464249 -233.898735299 -233.898735299 Force two-norm initial, final = 0.194351 0.0316761 Force max component initial, final = 0.18371 0.0224979 Final line search alpha, max atom move = 6.78232e-06 1.52588e-07 Iterations, force evaluations = 41 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045655 | 0.045655 | 0.045655 | 0.0 | 72.56 Neigh | 0.010838 | 0.010838 | 0.010838 | 0.0 | 17.23 Comm | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.10 Other | | 0.004334 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 25 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 : 61561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61561 -233.88896 -233.88896 17.985291 -13.952422 13.67279 54.235506 -233.88896 0 61600 -233.88928 -233.88928 -59.361568 -65.730281 -68.29509 -44.059332 -233.88928 0 61604 -233.88935 -233.88935 0.28016426 0.75180385 -1.3765854 1.4652743 -233.88935 0 Loop time of 0.057385 on 1 procs for 43 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.888964331 -233.889352001 -233.889352001 Force two-norm initial, final = 0.128334 0.00685921 Force max component initial, final = 0.119376 0.00322505 Final line search alpha, max atom move = 0.000244141 7.87367e-07 Iterations, force evaluations = 43 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037045 | 0.037045 | 0.037045 | 0.0 | 64.56 Neigh | 0.014956 | 0.014956 | 0.014956 | 0.0 | 26.06 Comm | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 3.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.003237 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 46 Dangerous builds = 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 : 61604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61604 -233.88605 -233.88605 3.734942 -4.9026451 -0.75997576 16.867447 -233.88605 0 61605 -233.88605 -233.88605 3.734942 -4.9026451 -0.75997576 16.867447 -233.88605 0 Loop time of 0.0131841 on 1 procs for 1 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.886053666 -233.886053666 -233.886053666 Force two-norm initial, final = 0.0394963 0.0394963 Force max component initial, final = 0.0371286 0.0371286 Final line search alpha, max atom move = 4.10972e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011288 | 0.011288 | 0.011288 | 0.0 | 85.62 Neigh | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 4.87 Comm | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.07 Other | | 0.0008986 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 61605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61605 -233.8893 -233.8893 0.82295067 3.0877058 -3.2003372 2.5814834 -233.8893 0 61606 -233.8893 -233.8893 0.82295067 3.0877058 -3.2003372 2.5814834 -233.8893 0 Loop time of 0.011296 on 1 procs for 1 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.88930443 -233.88930443 -233.88930443 Force two-norm initial, final = 0.0123573 0.0123573 Force max component initial, final = 0.00704457 0.00704457 Final line search alpha, max atom move = 6.10352e-05 4.29967e-07 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010168 | 0.010168 | 0.010168 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.09 Other | | 0.0008256 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 61606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61606 -233.89876 -233.89876 -9.0869056 22.818033 -8.5654614 -41.513288 -233.89876 0 61617 -233.89883 -233.89883 -0.054781999 -1.3980005 -0.83605381 2.0697083 -233.89883 0 Loop time of 0.02368 on 1 procs for 11 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.898760881 -233.898833029 -233.898833029 Force two-norm initial, final = 0.107701 0.0100762 Force max component initial, final = 0.0913789 0.00455614 Final line search alpha, max atom move = 0.00012207 5.5617e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017652 | 0.017652 | 0.017652 | 0.0 | 74.54 Neigh | 0.0037172 | 0.0037172 | 0.0037172 | 0.0 | 15.70 Comm | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001524 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61617 -233.91382 -233.91382 -18.008705 25.53925 -8.7195491 -70.845814 -233.91382 0 61634 -233.91408 -233.91408 12.983231 7.8873061 18.815689 12.246697 -233.91408 0 Loop time of 0.0292389 on 1 procs for 17 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.913823693 -233.914079492 -233.914079492 Force two-norm initial, final = 0.169761 0.0536658 Force max component initial, final = 0.15594 0.0414143 Final line search alpha, max atom move = 2.22219e-06 9.20305e-08 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022313 | 0.022313 | 0.022313 | 0.0 | 76.31 Neigh | 0.0040402 | 0.0040402 | 0.0040402 | 0.0 | 13.82 Comm | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001954 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 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 : 61634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61634 -233.9338 -233.9338 -15.296846 35.280862 8.8483607 -90.019761 -233.9338 0 61644 -233.93428 -233.93428 4.9305985 3.1474705 3.5520522 8.0922728 -233.93428 0 Loop time of 0.0285599 on 1 procs for 10 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.933800358 -233.934281632 -233.934281632 Force two-norm initial, final = 0.22025 0.0275358 Force max component initial, final = 0.198126 0.0178132 Final line search alpha, max atom move = 8.56601e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019266 | 0.019266 | 0.019266 | 0.0 | 67.46 Neigh | 0.0065107 | 0.0065107 | 0.0065107 | 0.0 | 22.80 Comm | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.001761 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61644 -233.95811 -233.95811 -35.979017 24.798048 -8.0203156 -124.71478 -233.95811 0 61676 -233.95943 -233.95943 2.7585614 2.7560854 -2.6773099 8.1969087 -233.95943 0 Loop time of 0.0570462 on 1 procs for 32 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.958109974 -233.959426441 -233.959426441 Force two-norm initial, final = 0.287974 0.0281171 Force max component initial, final = 0.274464 0.018042 Final line search alpha, max atom move = 9.70785e-06 1.75149e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039825 | 0.039825 | 0.039825 | 0.0 | 69.81 Neigh | 0.011304 | 0.011304 | 0.011304 | 0.0 | 19.82 Comm | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.07 Other | | 0.003924 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 61676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61676 -233.98721 -233.98721 -50.764693 17.599111 -15.20525 -154.68794 -233.98721 0 61700 -233.98905 -233.98905 -76.519831 -142.95202 -54.929859 -31.67761 -233.98905 0 61713 -233.98923 -233.98923 8.2774214 16.993904 1.9826557 5.8557048 -233.98923 0 Loop time of 0.052639 on 1 procs for 37 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.987208125 -233.989230997 -233.989230997 Force two-norm initial, final = 0.355657 0.0423372 Force max component initial, final = 0.34038 0.0373817 Final line search alpha, max atom move = 5.44738e-06 2.03632e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036245 | 0.036245 | 0.036245 | 0.0 | 68.86 Neigh | 0.011303 | 0.011303 | 0.011303 | 0.0 | 21.47 Comm | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 3.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003208 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61713 -234.02119 -234.02119 -55.42146 30.431211 -11.150075 -185.54552 -234.02119 0 61800 -234.02364 -234.02364 -6.6692329 4.6722446 0.37129606 -25.051239 -234.02364 0 61815 -234.02379 -234.02379 -5.1972809 -5.1929087 -0.6532948 -9.7456393 -234.02379 0 Loop time of 0.143223 on 1 procs for 102 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.021192109 -234.023790615 -234.023790615 Force two-norm initial, final = 0.422569 0.028523 Force max component initial, final = 0.408191 0.021444 Final line search alpha, max atom move = 1.33032e-05 2.85274e-07 Iterations, force evaluations = 102 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095894 | 0.095894 | 0.095894 | 0.0 | 66.95 Neigh | 0.032774 | 0.032774 | 0.032774 | 0.0 | 22.88 Comm | 0.0051208 | 0.0051208 | 0.0051208 | 0.0 | 3.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.08 Other | | 0.00929 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 61815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61815 -234.0595 -234.0595 -76.292477 10.631942 -14.104617 -225.40476 -234.0595 0 61873 -234.06174 -234.06174 1.3419189 1.2428349 0.9311092 1.8518126 -234.06174 0 Loop time of 0.10002 on 1 procs for 58 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 = -234.059495164 -234.061735879 -234.061735879 Force two-norm initial, final = 0.506927 0.0156072 Force max component initial, final = 0.495777 0.00407417 Final line search alpha, max atom move = 3.05176e-05 1.24334e-07 Iterations, force evaluations = 58 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068769 | 0.068769 | 0.068769 | 0.0 | 68.76 Neigh | 0.020879 | 0.020879 | 0.020879 | 0.0 | 20.88 Comm | 0.0034554 | 0.0034554 | 0.0034554 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.09 Other | | 0.006827 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 52 Dangerous builds = 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 : 61873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61873 -234.09845 -234.09845 -74.978575 12.799848 -12.36576 -225.36981 -234.09845 0 61900 -234.1013 -234.1013 -25.247005 -15.260762 -63.832578 3.3523257 -234.1013 0 61913 -234.10155 -234.10155 19.535951 14.462014 34.768167 9.3776717 -234.10155 0 Loop time of 0.0689549 on 1 procs for 40 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.09844822 -234.101551216 -234.101551216 Force two-norm initial, final = 0.51042 0.0913969 Force max component initial, final = 0.495577 0.0764357 Final line search alpha, max atom move = 9.33567e-07 7.13578e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046019 | 0.046019 | 0.046019 | 0.0 | 66.74 Neigh | 0.015776 | 0.015776 | 0.015776 | 0.0 | 22.88 Comm | 0.0024521 | 0.0024521 | 0.0024521 | 0.0 | 3.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.07 Other | | 0.004635 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 35 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 : 61913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61913 -234.13977 -234.13977 -65.675542 13.491549 21.991214 -232.50939 -234.13977 0 61962 -234.14361 -234.14361 7.9140039 9.3546156 7.5797394 6.8076568 -234.14361 0 Loop time of 0.0778041 on 1 procs for 49 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.139771648 -234.143609313 -234.143609313 Force two-norm initial, final = 0.523211 0.0359969 Force max component initial, final = 0.511115 0.0205541 Final line search alpha, max atom move = 6.53061e-06 1.34231e-07 Iterations, force evaluations = 49 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050398 | 0.050398 | 0.050398 | 0.0 | 64.78 Neigh | 0.019654 | 0.019654 | 0.019654 | 0.0 | 25.26 Comm | 0.0029171 | 0.0029171 | 0.0029171 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.08 Other | | 0.004771 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 55 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 : 61962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61962 -234.17975 -234.17975 -80.288787 -10.044535 -1.6354992 -229.18633 -234.17975 0 61983 -234.18369 -234.18369 26.777332 32.382187 15.157661 32.792148 -234.18369 0 Loop time of 0.0430019 on 1 procs for 21 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.179748075 -234.183693557 -234.183693557 Force two-norm initial, final = 0.518847 0.108871 Force max component initial, final = 0.503689 0.0720889 Final line search alpha, max atom move = 7.04667e-07 5.07987e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029282 | 0.029282 | 0.029282 | 0.0 | 68.10 Neigh | 0.0091784 | 0.0091784 | 0.0091784 | 0.0 | 21.34 Comm | 0.001579 | 0.001579 | 0.001579 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.002923 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61983 -234.21686 -234.21686 -60.991096 -7.1528955 12.577212 -188.3976 -234.21686 0 62000 -234.22009 -234.22009 13.804076 28.372771 9.4067345 3.6327223 -234.22009 0 62050 -234.22257 -234.22257 6.163654 11.838894 -2.6148417 9.2669094 -234.22257 0 Loop time of 0.0807481 on 1 procs for 67 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.216855758 -234.222572695 -234.222572695 Force two-norm initial, final = 0.427851 0.0368078 Force max component initial, final = 0.413913 0.0259997 Final line search alpha, max atom move = 8.9461e-06 2.32596e-07 Iterations, force evaluations = 67 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05564 | 0.05564 | 0.05564 | 0.0 | 68.91 Neigh | 0.017123 | 0.017123 | 0.017123 | 0.0 | 21.21 Comm | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005069 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 62050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62050 -234.25055 -234.25055 -73.891348 -45.838708 5.9896633 -181.825 -234.25055 0 62090 -234.25288 -234.25288 19.221088 12.703996 29.769273 15.189996 -234.25288 0 Loop time of 0.0543871 on 1 procs for 40 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250549165 -234.252884093 -234.252884093 Force two-norm initial, final = 0.423269 0.0859857 Force max component initial, final = 0.399382 0.0653652 Final line search alpha, max atom move = 1.36625e-06 8.93054e-08 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03833 | 0.03833 | 0.03833 | 0.0 | 70.48 Neigh | 0.010689 | 0.010689 | 0.010689 | 0.0 | 19.65 Comm | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.003452 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 62090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62090 -234.27138 -234.27138 -42.627374 -57.048704 52.032934 -122.86635 -234.27138 0 62100 -234.2729 -234.2729 -14.439078 -3.9408133 -4.566961 -34.80946 -234.2729 0 62123 -234.27348 -234.27348 7.4665682 14.678131 -4.4829804 12.204554 -234.27348 0 Loop time of 0.046674 on 1 procs for 33 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.271381884 -234.27348047 -234.27348047 Force two-norm initial, final = 0.332622 0.0482645 Force max component initial, final = 0.269812 0.0322325 Final line search alpha, max atom move = 4.73397e-06 1.52588e-07 Iterations, force evaluations = 33 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033547 | 0.033547 | 0.033547 | 0.0 | 71.87 Neigh | 0.0084279 | 0.0084279 | 0.0084279 | 0.0 | 18.06 Comm | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 3.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.10 Other | | 0.003058 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 62123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62123 -234.28144 -234.28144 -30.219993 -60.982898 34.197103 -63.874185 -234.28144 0 62175 -234.28303 -234.28303 1.4179467 3.962201 3.2803593 -2.98872 -234.28303 0 Loop time of 0.0716219 on 1 procs for 52 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281439272 -234.28302866 -234.28302866 Force two-norm initial, final = 0.212433 0.0175513 Force max component initial, final = 0.140247 0.00870037 Final line search alpha, max atom move = 2.80969e-05 2.44454e-07 Iterations, force evaluations = 52 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049529 | 0.049529 | 0.049529 | 0.0 | 69.15 Neigh | 0.014971 | 0.014971 | 0.014971 | 0.0 | 20.90 Comm | 0.0025055 | 0.0025055 | 0.0025055 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.08 Other | | 0.004557 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 62175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62175 -234.27983 -234.27983 -8.5536937 -70.319921 56.774626 -12.115786 -234.27983 0 62180 -234.27988 -234.27988 11.275169 12.127074 11.01824 10.680191 -234.27988 0 Loop time of 0.0149741 on 1 procs for 5 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.279828435 -234.279882218 -234.279882218 Force two-norm initial, final = 0.200526 0.0444171 Force max component initial, final = 0.154386 0.0266315 Final line search alpha, max atom move = 3.91026e-06 1.04136e-07 Iterations, force evaluations = 5 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013461 | 0.013461 | 0.013461 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.001135 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 62180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62180 -234.26753 -234.26753 28.232453 -51.53631 74.185763 62.047907 -234.26753 0 62184 -234.26758 -234.26758 6.0245816 9.4223113 9.1191158 -0.46768237 -234.26758 0 Loop time of 0.0171728 on 1 procs for 4 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267526017 -234.267581347 -234.267581347 Force two-norm initial, final = 0.242577 0.0420151 Force max component initial, final = 0.162866 0.0206936 Final line search alpha, max atom move = 3.8816e-06 8.03241e-08 Iterations, force evaluations = 4 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013548 | 0.013548 | 0.013548 | 0.0 | 78.89 Neigh | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 11.27 Comm | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.06 Other | | 0.001173 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62184 -234.24938 -234.24938 45.793394 -39.979454 78.448712 98.910923 -234.24938 0 62200 -234.25048 -234.25048 -3.1812087 -39.570801 49.759737 -19.732562 -234.25048 0 62203 -234.25049 -234.25049 10.335277 7.8957356 8.0627848 15.047311 -234.25049 0 Loop time of 0.0349541 on 1 procs for 19 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249384877 -234.250486324 -234.250486324 Force two-norm initial, final = 0.30103 0.0442539 Force max component initial, final = 0.217158 0.0330334 Final line search alpha, max atom move = 4.6192e-06 1.52588e-07 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024464 | 0.024464 | 0.024464 | 0.0 | 69.99 Neigh | 0.0071485 | 0.0071485 | 0.0071485 | 0.0 | 20.45 Comm | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 3.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002108 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 62203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62203 -234.26755 -234.26755 -34.232957 -6.2090782 -6.928785 -89.561009 -234.26755 0 62221 -234.2679 -234.2679 5.4484234 -0.9235221 7.1628034 10.105989 -234.2679 0 Loop time of 0.0292451 on 1 procs for 18 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267549733 -234.26789908 -234.26789908 Force two-norm initial, final = 0.202196 0.0288485 Force max component initial, final = 0.196648 0.0221926 Final line search alpha, max atom move = 1.37513e-05 3.05176e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02121 | 0.02121 | 0.02121 | 0.0 | 72.53 Neigh | 0.005219 | 0.005219 | 0.005219 | 0.0 | 17.85 Comm | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.11 Other | | 0.001833 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 62221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62221 -234.25098 -234.25098 60.674511 -30.628023 81.788099 130.86345 -234.25098 0 62245 -234.25167 -234.25167 5.1586973 1.5246287 11.110093 2.8413705 -234.25167 0 Loop time of 0.035754 on 1 procs for 24 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250980948 -234.251666363 -234.251666363 Force two-norm initial, final = 0.35032 0.0286895 Force max component initial, final = 0.287307 0.0243923 Final line search alpha, max atom move = 1.12884e-05 2.75349e-07 Iterations, force evaluations = 24 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024922 | 0.024922 | 0.024922 | 0.0 | 69.71 Neigh | 0.0073619 | 0.0073619 | 0.0073619 | 0.0 | 20.59 Comm | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002235 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 62245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62245 -234.23576 -234.23576 68.708509 -13.422378 80.350596 139.19731 -234.23576 0 62284 -234.23668 -234.23668 -2.9091971 -3.6666554 -2.2395899 -2.8213461 -234.23668 0 Loop time of 0.0541 on 1 procs for 39 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.23575878 -234.236679805 -234.236679805 Force two-norm initial, final = 0.358711 0.0134938 Force max component initial, final = 0.305645 0.0080542 Final line search alpha, max atom move = 6.10352e-05 4.91589e-07 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037192 | 0.037192 | 0.037192 | 0.0 | 68.75 Neigh | 0.011647 | 0.011647 | 0.011647 | 0.0 | 21.53 Comm | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.08 Other | | 0.003349 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 33 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 : 62284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62284 -234.22374 -234.22374 62.687742 -4.684324 57.363333 135.38422 -234.22374 0 62300 -234.22447 -234.22447 -6.9014961 -4.4065625 -4.3188816 -11.979044 -234.22447 0 62312 -234.22454 -234.22454 6.1020426 7.0779372 1.7086597 9.5195308 -234.22454 0 Loop time of 0.043196 on 1 procs for 28 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.223735596 -234.224543346 -234.224543346 Force two-norm initial, final = 0.329366 0.0290982 Force max component initial, final = 0.297325 0.0209039 Final line search alpha, max atom move = 1.4599e-05 3.05176e-07 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02993 | 0.02993 | 0.02993 | 0.0 | 69.29 Neigh | 0.0089986 | 0.0089986 | 0.0089986 | 0.0 | 20.83 Comm | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 3.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.002744 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 62312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62312 -234.21521 -234.21521 68.917709 19.258752 49.116879 138.3775 -234.21521 0 62328 -234.216 -234.216 14.900191 23.151514 16.855012 4.6940463 -234.216 0 Loop time of 0.027957 on 1 procs for 16 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 = -234.215207769 -234.216002797 -234.216002797 Force two-norm initial, final = 0.331574 0.0654926 Force max component initial, final = 0.303942 0.0508639 Final line search alpha, max atom move = 2.62216e-06 1.33374e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01993 | 0.01993 | 0.01993 | 0.0 | 71.29 Neigh | 0.0052919 | 0.0052919 | 0.0052919 | 0.0 | 18.93 Comm | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001773 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62328 -234.21039 -234.21039 67.576027 42.674119 49.736591 110.31737 -234.21039 0 62337 -234.2109 -234.2109 9.8786516 11.905174 10.83565 6.8951308 -234.2109 0 Loop time of 0.0225289 on 1 procs for 9 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.210386201 -234.21089629 -234.21089629 Force two-norm initial, final = 0.286515 0.0513309 Force max component initial, final = 0.242342 0.0261563 Final line search alpha, max atom move = 4.3493e-06 1.13762e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015173 | 0.015173 | 0.015173 | 0.0 | 67.35 Neigh | 0.005192 | 0.005192 | 0.005192 | 0.0 | 23.05 Comm | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001339 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 16 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 : 62337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62337 -234.2086 -234.2086 43.685955 27.915001 28.109226 75.033639 -234.2086 0 62388 -234.20957 -234.20957 8.0418653 0.88673881 13.910369 9.3284878 -234.20957 0 Loop time of 0.0717239 on 1 procs for 51 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 = -234.20859962 -234.209574431 -234.209574431 Force two-norm initial, final = 0.189241 0.0395861 Force max component initial, final = 0.164856 0.0305672 Final line search alpha, max atom move = 4.66536e-06 1.42607e-07 Iterations, force evaluations = 51 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04447 | 0.04447 | 0.04447 | 0.0 | 62.00 Neigh | 0.020327 | 0.020327 | 0.020327 | 0.0 | 28.34 Comm | 0.0027056 | 0.0027056 | 0.0027056 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.07 Other | | 0.004169 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 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 : 62388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62388 -234.20971 -234.20971 17.107903 4.1971455 15.926731 31.199832 -234.20971 0 62389 -234.20971 -234.20971 17.107903 4.1971455 15.926731 31.199832 -234.20971 0 Loop time of 0.014318 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209708255 -234.209708255 -234.209708255 Force two-norm initial, final = 0.0794138 0.0794138 Force max component initial, final = 0.0685548 0.0685548 Final line search alpha, max atom move = 1.11289e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012209 | 0.012209 | 0.012209 | 0.0 | 85.27 Neigh | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 4.48 Comm | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.14 Other | | 0.001072 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 62389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62389 -234.2119 -234.2119 1.8882167 -5.3508004 2.9127507 8.1026999 -234.2119 0 62390 -234.2119 -234.2119 1.8882167 -5.3508004 2.9127507 8.1026999 -234.2119 0 Loop time of 0.0116398 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.211900136 -234.211900136 -234.211900136 Force two-norm initial, final = 0.0263821 0.0263821 Force max component initial, final = 0.0178039 0.0178039 Final line search alpha, max atom move = 1.71409e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098433 | 0.0098433 | 0.0098433 | 0.0 | 84.57 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 5.54 Comm | 0.000314 | 0.000314 | 0.000314 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.11 Other | | 0.0008249 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 62390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62390 -234.21625 -234.21625 -30.960489 -18.648433 -24.132597 -50.100437 -234.21625 0 62399 -234.21653 -234.21653 7.8282408 6.2914176 12.568978 4.6243267 -234.21653 0 Loop time of 0.0216601 on 1 procs for 9 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.216250905 -234.216532625 -234.216532625 Force two-norm initial, final = 0.13581 0.0341979 Force max component initial, final = 0.110085 0.0276151 Final line search alpha, max atom move = 7.61591e-06 2.10314e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015755 | 0.015755 | 0.015755 | 0.0 | 72.74 Neigh | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 17.09 Comm | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001428 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 62399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62399 -234.22368 -234.22368 -35.294974 -1.0885089 -27.381684 -77.414729 -234.22368 0 62400 -234.2237 -234.2237 19.89375 43.249899 23.996222 -7.5648725 -234.2237 0 62411 -234.22408 -234.22408 12.369212 10.140911 26.955771 0.010952449 -234.22408 0 Loop time of 0.029439 on 1 procs for 12 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.223682657 -234.22408362 -234.22408362 Force two-norm initial, final = 0.18642 0.0656834 Force max component initial, final = 0.170085 0.0592202 Final line search alpha, max atom move = 1.79646e-06 1.06387e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019928 | 0.019928 | 0.019928 | 0.0 | 67.69 Neigh | 0.0065577 | 0.0065577 | 0.0065577 | 0.0 | 22.28 Comm | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 3.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.001894 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62411 -234.23404 -234.23404 -34.926015 13.191011 -23.443657 -94.5254 -234.23404 0 62425 -234.2348 -234.2348 11.689223 15.478006 20.122908 -0.53324382 -234.2348 0 Loop time of 0.0280719 on 1 procs for 14 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.234043736 -234.234798561 -234.234798561 Force two-norm initial, final = 0.224376 0.0605134 Force max component initial, final = 0.207654 0.0442015 Final line search alpha, max atom move = 1.72605e-06 7.62939e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020622 | 0.020622 | 0.020622 | 0.0 | 73.46 Neigh | 0.0046928 | 0.0046928 | 0.0046928 | 0.0 | 16.72 Comm | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.001831 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62425 -234.24729 -234.24729 -36.406942 28.73437 -38.496627 -99.458569 -234.24729 0 62439 -234.24826 -234.24826 10.634304 -8.1260689 19.90953 20.119451 -234.24826 0 Loop time of 0.0317209 on 1 procs for 14 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247289208 -234.248262148 -234.248262148 Force two-norm initial, final = 0.25046 0.0727849 Force max component initial, final = 0.218464 0.0441989 Final line search alpha, max atom move = 1.95546e-06 8.6429e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023674 | 0.023674 | 0.023674 | 0.0 | 74.63 Neigh | 0.0047553 | 0.0047553 | 0.0047553 | 0.0 | 14.99 Comm | 0.001004 | 0.001004 | 0.001004 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.13 Other | | 0.002246 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 62439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62439 -234.26245 -234.26245 -34.050859 16.738046 -44.993708 -73.896914 -234.26245 0 62478 -234.26333 -234.26333 6.5335352 7.0622427 6.8702816 5.6680813 -234.26333 0 Loop time of 0.069998 on 1 procs for 39 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262453892 -234.263325502 -234.263325502 Force two-norm initial, final = 0.19763 0.0284759 Force max component initial, final = 0.162295 0.0155066 Final line search alpha, max atom move = 9.84019e-06 1.52588e-07 Iterations, force evaluations = 39 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045774 | 0.045774 | 0.045774 | 0.0 | 65.39 Neigh | 0.017349 | 0.017349 | 0.017349 | 0.0 | 24.78 Comm | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.004304 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 62478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62478 -234.27627 -234.27627 -26.028722 47.640339 -58.678207 -67.048297 -234.27627 0 62500 -234.27664 -234.27664 4.4581834 -2.3087157 13.101623 2.5816431 -234.27664 0 62517 -234.27683 -234.27683 11.849882 12.859288 4.4517882 18.23857 -234.27683 0 Loop time of 0.0590839 on 1 procs for 39 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276267507 -234.276829104 -234.276829104 Force two-norm initial, final = 0.224679 0.0506269 Force max component initial, final = 0.147238 0.0400553 Final line search alpha, max atom move = 2.67456e-06 1.0713e-07 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039419 | 0.039419 | 0.039419 | 0.0 | 66.72 Neigh | 0.013896 | 0.013896 | 0.013896 | 0.0 | 23.52 Comm | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 3.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003584 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 42 Dangerous builds = 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 : 62517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62517 -234.28502 -234.28502 -0.44727539 72.385971 -56.950359 -16.777439 -234.28502 0 62519 -234.28506 -234.28506 1.9597277 1.1195936 -2.1428523 6.9024418 -234.28506 0 Loop time of 0.012599 on 1 procs for 2 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.285021584 -234.285056774 -234.285056774 Force two-norm initial, final = 0.206329 0.0238833 Force max component initial, final = 0.158944 0.0151573 Final line search alpha, max atom move = 2.01339e-05 3.05176e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010743 | 0.010743 | 0.010743 | 0.0 | 85.27 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 5.40 Comm | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.09 Other | | 0.0008352 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62519 -234.2847 -234.2847 14.434576 73.720352 -53.662732 23.246106 -234.2847 0 62535 -234.28477 -234.28477 8.9560004 13.200775 6.4568926 7.210334 -234.28477 0 Loop time of 0.0272388 on 1 procs for 16 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.284704956 -234.284770883 -234.284770883 Force two-norm initial, final = 0.206881 0.0369052 Force max component initial, final = 0.161873 0.0289787 Final line search alpha, max atom move = 6.66491e-06 1.93141e-07 Iterations, force evaluations = 16 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020092 | 0.020092 | 0.020092 | 0.0 | 73.76 Neigh | 0.0045874 | 0.0045874 | 0.0045874 | 0.0 | 16.84 Comm | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.001667 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 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 : 62535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62535 -234.27312 -234.27312 47.440895 91.230829 -33.034583 84.126439 -234.27312 0 62545 -234.27337 -234.27337 9.1550747 6.999285 17.614093 2.8518462 -234.27337 0 Loop time of 0.023531 on 1 procs for 10 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273119367 -234.273373064 -234.273373064 Force two-norm initial, final = 0.284328 0.0437125 Force max component initial, final = 0.200325 0.0386928 Final line search alpha, max atom move = 3.94357e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01855 | 0.01855 | 0.01855 | 0.0 | 78.83 Neigh | 0.0026429 | 0.0026429 | 0.0026429 | 0.0 | 11.23 Comm | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001602 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 8 Dangerous builds = 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 : 62545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62545 -234.24947 -234.24947 70.967936 79.014073 -8.2345012 142.12424 -234.24947 0 62572 -234.25064 -234.25064 3.2680712 -1.7318683 5.3304277 6.2056542 -234.25064 0 Loop time of 0.0505311 on 1 procs for 27 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249474183 -234.250644617 -234.250644617 Force two-norm initial, final = 0.364927 0.0210844 Force max component initial, final = 0.312105 0.0136264 Final line search alpha, max atom move = 2.23959e-05 3.05176e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033877 | 0.033877 | 0.033877 | 0.0 | 67.04 Neigh | 0.011554 | 0.011554 | 0.011554 | 0.0 | 22.87 Comm | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003271 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 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 : 62572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62572 -234.21601 -234.21601 83.018716 55.079674 -6.9653121 200.94178 -234.21601 0 62600 -234.21829 -234.21829 -0.75184308 -4.2412876 -1.3998702 3.3856285 -234.21829 0 62602 -234.21829 -234.21829 8.7592076 10.175289 10.577896 5.5244385 -234.21829 0 Loop time of 0.0493629 on 1 procs for 30 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.216014469 -234.218288997 -234.218288997 Force two-norm initial, final = 0.468823 0.0372648 Force max component initial, final = 0.441342 0.0232413 Final line search alpha, max atom move = 4.57035e-06 1.06221e-07 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036402 | 0.036402 | 0.036402 | 0.0 | 73.74 Neigh | 0.0077057 | 0.0077057 | 0.0077057 | 0.0 | 15.61 Comm | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 3.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.11 Other | | 0.003584 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 62602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62602 -234.17602 -234.17602 99.303492 46.510058 9.387463 242.01296 -234.17602 0 62619 -234.17883 -234.17883 13.632108 12.13326 11.87042 16.892644 -234.17883 0 Loop time of 0.0354769 on 1 procs for 17 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.176015433 -234.178832905 -234.178832905 Force two-norm initial, final = 0.55631 0.0587437 Force max component initial, final = 0.531651 0.0371002 Final line search alpha, max atom move = 2.48451e-06 9.21756e-08 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023926 | 0.023926 | 0.023926 | 0.0 | 67.44 Neigh | 0.0080662 | 0.0080662 | 0.0080662 | 0.0 | 22.74 Comm | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002237 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 20 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 : 62619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62619 -234.13117 -234.13117 109.46351 27.010557 18.636415 282.74356 -234.13117 0 62654 -234.13673 -234.13673 2.8790496 8.578377 1.8125069 -1.7537351 -234.13673 0 Loop time of 0.05266 on 1 procs for 35 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.131171856 -234.136725843 -234.136725843 Force two-norm initial, final = 0.644092 0.0316743 Force max component initial, final = 0.621267 0.0188591 Final line search alpha, max atom move = 8.09095e-06 1.52588e-07 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038203 | 0.038203 | 0.038203 | 0.0 | 72.55 Neigh | 0.0092459 | 0.0092459 | 0.0092459 | 0.0 | 17.56 Comm | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003426 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 26 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 : 62654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62654 -234.08884 -234.08884 96.235442 5.2322446 14.040309 269.43377 -234.08884 0 62685 -234.09362 -234.09362 -14.707756 -20.845785 -8.1125324 -15.164952 -234.09362 0 Loop time of 0.0504379 on 1 procs for 31 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.088842797 -234.093624409 -234.093624409 Force two-norm initial, final = 0.612211 0.0629185 Force max component initial, final = 0.592193 0.0458404 Final line search alpha, max atom move = 3.38052e-06 1.54965e-07 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033786 | 0.033786 | 0.033786 | 0.0 | 66.99 Neigh | 0.011683 | 0.011683 | 0.011683 | 0.0 | 23.16 Comm | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003079 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62685 -234.04763 -234.04763 71.401751 -37.281051 5.5986766 245.88763 -234.04763 0 62700 -234.05098 -234.05098 77.447309 102.44657 34.730323 95.165032 -234.05098 0 62702 -234.051 -234.051 -16.931066 0.75180107 -28.528761 -23.016239 -234.051 0 Loop time of 0.030489 on 1 procs for 17 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.047628122 -234.051004987 -234.051004987 Force two-norm initial, final = 0.562757 0.0874143 Force max component initial, final = 0.540608 0.0627357 Final line search alpha, max atom move = 1.79514e-06 1.12619e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022337 | 0.022337 | 0.022337 | 0.0 | 73.26 Neigh | 0.0052941 | 0.0052941 | 0.0052941 | 0.0 | 17.36 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 3.20 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.001838 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62702 -234.00724 -234.00724 61.843328 -21.409678 -15.676052 222.61571 -234.00724 0 62800 -234.016 -234.016 24.139593 -1.4929264 61.520293 12.391411 -234.016 0 62812 -234.01602 -234.01602 1.2856051 -0.37988113 1.7166722 2.5200241 -234.01602 0 Loop time of 0.1482 on 1 procs for 110 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 = -234.007243255 -234.016021852 -234.016021852 Force two-norm initial, final = 0.511201 0.0122723 Force max component initial, final = 0.489567 0.00554112 Final line search alpha, max atom move = 6.10352e-05 3.38203e-07 Iterations, force evaluations = 110 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095294 | 0.095294 | 0.095294 | 0.0 | 64.30 Neigh | 0.038503 | 0.038503 | 0.038503 | 0.0 | 25.98 Comm | 0.0054636 | 0.0054636 | 0.0054636 | 0.0 | 3.69 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Modify | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.08 Other | | 0.008805 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 107 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 : 62812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62812 -233.97916 -233.97916 67.811017 -19.347017 11.538048 211.24202 -233.97916 0 62848 -233.98131 -233.98131 4.009873 -0.028460241 -6.381516 18.439595 -233.98131 0 Loop time of 0.0573711 on 1 procs for 36 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.979159579 -233.981310609 -233.981310609 Force two-norm initial, final = 0.477877 0.0462586 Force max component initial, final = 0.464654 0.0405544 Final line search alpha, max atom move = 4.31282e-06 1.74904e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036859 | 0.036859 | 0.036859 | 0.0 | 64.25 Neigh | 0.014969 | 0.014969 | 0.014969 | 0.0 | 26.09 Comm | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.00337 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 38 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 : 62848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62848 -233.94959 -233.94959 58.619386 -19.655086 1.3217764 194.19147 -233.94959 0 62900 -233.95144 -233.95144 -7.7428801 1.9095874 -9.3410686 -15.797159 -233.95144 0 62917 -233.95152 -233.95152 15.789168 17.406797 7.1576822 22.803024 -233.95152 0 Loop time of 0.0880771 on 1 procs for 69 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 = -233.949589097 -233.951523648 -233.951523648 Force two-norm initial, final = 0.435593 0.0656731 Force max component initial, final = 0.42724 0.0501579 Final line search alpha, max atom move = 2.09635e-06 1.05148e-07 Iterations, force evaluations = 69 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059668 | 0.059668 | 0.059668 | 0.0 | 67.75 Neigh | 0.019853 | 0.019853 | 0.019853 | 0.0 | 22.54 Comm | 0.0031626 | 0.0031626 | 0.0031626 | 0.0 | 3.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.09 Other | | 0.0053 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 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 : 62917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62917 -233.92464 -233.92464 56.889031 -7.6120859 13.28235 164.99683 -233.92464 0 62960 -233.92571 -233.92571 1.0180685 -3.9956287 1.7318033 5.3180308 -233.92571 0 Loop time of 0.0736089 on 1 procs for 43 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.924644238 -233.925706653 -233.925706653 Force two-norm initial, final = 0.371078 0.0163816 Force max component initial, final = 0.363062 0.0117004 Final line search alpha, max atom move = 2.77317e-05 3.24474e-07 Iterations, force evaluations = 43 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046937 | 0.046937 | 0.046937 | 0.0 | 63.76 Neigh | 0.019281 | 0.019281 | 0.019281 | 0.0 | 26.19 Comm | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.09 Other | | 0.004583 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 46 Dangerous builds = 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 : 62960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62960 -233.90405 -233.90405 29.066438 -32.730921 6.582474 113.34776 -233.90405 0 63000 -233.90471 -233.90471 -11.899143 -13.586149 -17.996098 -4.1151818 -233.90471 0 63013 -233.90476 -233.90476 1.6058274 -0.32067616 2.9950876 2.1430708 -233.90476 0 Loop time of 0.0732691 on 1 procs for 53 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.904047466 -233.904762986 -233.904762986 Force two-norm initial, final = 0.264352 0.0100484 Force max component initial, final = 0.249456 0.00659218 Final line search alpha, max atom move = 0.00012207 8.04709e-07 Iterations, force evaluations = 53 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047719 | 0.047719 | 0.047719 | 0.0 | 65.13 Neigh | 0.018418 | 0.018418 | 0.018418 | 0.0 | 25.14 Comm | 0.0026441 | 0.0026441 | 0.0026441 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.10 Other | | 0.004396 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 63013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63013 -233.88869 -233.88869 19.583316 -26.373983 6.5592148 78.564717 -233.88869 0 63033 -233.88892 -233.88892 5.3221073 5.2639252 8.7032866 1.9991099 -233.88892 0 Loop time of 0.033114 on 1 procs for 20 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.888694567 -233.88892433 -233.88892433 Force two-norm initial, final = 0.186142 0.0247223 Force max component initial, final = 0.172923 0.0191572 Final line search alpha, max atom move = 1.49975e-05 2.87312e-07 Iterations, force evaluations = 20 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023788 | 0.023788 | 0.023788 | 0.0 | 71.84 Neigh | 0.0059695 | 0.0059695 | 0.0059695 | 0.0 | 18.03 Comm | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002203 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 63033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63033 -233.87894 -233.87894 15.681793 -12.157537 10.69407 48.508847 -233.87894 0 63050 -233.87911 -233.87911 -2.748483 -2.1289116 -4.8773896 -1.2391479 -233.87911 0 Loop time of 0.0284312 on 1 procs for 17 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 = -233.878943635 -233.87911155 -233.87911155 Force two-norm initial, final = 0.115617 0.0155429 Force max component initial, final = 0.106775 0.0107361 Final line search alpha, max atom move = 5.39603e-05 5.79322e-07 Iterations, force evaluations = 17 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021096 | 0.021096 | 0.021096 | 0.0 | 74.20 Neigh | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 16.04 Comm | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.00184 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63050 -233.87584 -233.87584 0.6387677 -7.1605659 -4.9069081 13.983777 -233.87584 0 63051 -233.87584 -233.87584 0.6387677 -7.1605659 -4.9069081 13.983777 -233.87584 0 Loop time of 0.0132279 on 1 procs for 1 steps with 116 atoms 121.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.875843771 -233.875843771 -233.875843771 Force two-norm initial, final = 0.0388002 0.0388002 Force max component initial, final = 0.0307822 0.0307822 Final line search alpha, max atom move = 4.95702e-06 1.52588e-07 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01105 | 0.01105 | 0.01105 | 0.0 | 83.54 Neigh | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 6.19 Comm | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.11 Other | | 0.0009508 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 63051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63051 -233.87944 -233.87944 -2.7796536 0.97855794 -7.1340481 -2.1834706 -233.87944 0 63053 -233.87944 -233.87944 4.1184024 6.3610472 1.6902329 4.303927 -233.87944 0 Loop time of 0.011925 on 1 procs for 2 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 = -233.879441475 -233.879441638 -233.879441638 Force two-norm initial, final = 0.0191827 0.0198221 Force max component initial, final = 0.015704 0.0140022 Final line search alpha, max atom move = 1.88528e-05 2.6398e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010775 | 0.010775 | 0.010775 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.11 Other | | 0.0008438 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 63053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63053 -233.88951 -233.88951 -6.0903785 26.232753 -2.4805077 -42.023381 -233.88951 0 63064 -233.88958 -233.88958 1.6411574 -4.6584666 3.7170052 5.8649335 -233.88958 0 Loop time of 0.026582 on 1 procs for 11 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.889514951 -233.889579848 -233.889579848 Force two-norm initial, final = 0.110687 0.0199048 Force max component initial, final = 0.0925038 0.0129114 Final line search alpha, max atom move = 2.36362e-05 3.05176e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019205 | 0.019205 | 0.019205 | 0.0 | 72.25 Neigh | 0.0047505 | 0.0047505 | 0.0047505 | 0.0 | 17.87 Comm | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.001733 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 63064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63064 -233.90532 -233.90532 -16.335726 22.655614 -2.0306565 -69.632136 -233.90532 0 63075 -233.90552 -233.90552 2.8379117 0.41507273 2.0333067 6.0653555 -233.90552 0 Loop time of 0.0245831 on 1 procs for 11 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.905319177 -233.905516125 -233.905516125 Force two-norm initial, final = 0.164584 0.0182765 Force max component initial, final = 0.153273 0.0133524 Final line search alpha, max atom move = 3.05176e-05 4.07483e-07 Iterations, force evaluations = 11 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016274 | 0.016274 | 0.016274 | 0.0 | 66.20 Neigh | 0.0059795 | 0.0059795 | 0.0059795 | 0.0 | 24.32 Comm | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.001395 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 18 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 : 63075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63075 -233.92594 -233.92594 -24.362474 28.90724 -4.797672 -97.196992 -233.92594 0 63092 -233.92643 -233.92643 14.325939 14.643736 16.157667 12.176416 -233.92643 0 Loop time of 0.037401 on 1 procs for 17 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.925940465 -233.926425987 -233.926425987 Force two-norm initial, final = 0.228914 0.0578814 Force max component initial, final = 0.213934 0.0355603 Final line search alpha, max atom move = 2.25081e-06 8.00396e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025385 | 0.025385 | 0.025385 | 0.0 | 67.87 Neigh | 0.008323 | 0.008323 | 0.008323 | 0.0 | 22.25 Comm | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002359 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 63092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63092 -233.95078 -233.95078 -24.258453 38.047032 8.3935008 -119.21589 -233.95078 0 63100 -233.95165 -233.95165 -36.356653 -3.2225281 -31.218776 -74.628654 -233.95165 0 63111 -233.95189 -233.95189 5.9991187 7.3507185 9.422664 1.2239735 -233.95189 0 Loop time of 0.0315859 on 1 procs for 19 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.950782336 -233.951885165 -233.951885165 Force two-norm initial, final = 0.283432 0.0330178 Force max component initial, final = 0.262367 0.0207346 Final line search alpha, max atom move = 6.17174e-06 1.27969e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022594 | 0.022594 | 0.022594 | 0.0 | 71.53 Neigh | 0.0059445 | 0.0059445 | 0.0059445 | 0.0 | 18.82 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.11 Other | | 0.001915 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 18 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 : 63111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63111 -233.97972 -233.97972 -44.936328 23.687814 0.52515426 -159.02195 -233.97972 0 63148 -233.98173 -233.98173 2.1292501 -0.81723358 1.710273 5.4947109 -233.98173 0 Loop time of 0.0540619 on 1 procs for 37 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.979721213 -233.981727691 -233.981727691 Force two-norm initial, final = 0.364161 0.0200079 Force max component initial, final = 0.349929 0.0120932 Final line search alpha, max atom move = 2.52354e-05 3.05176e-07 Iterations, force evaluations = 37 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036948 | 0.036948 | 0.036948 | 0.0 | 68.34 Neigh | 0.011906 | 0.011906 | 0.011906 | 0.0 | 22.02 Comm | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.10 Other | | 0.003253 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 37 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 : 63148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63148 -234.01357 -234.01357 -60.602708 12.916076 -8.9730506 -185.75115 -234.01357 0 63173 -234.01529 -234.01529 10.731651 6.1634631 9.4288493 16.602641 -234.01529 0 Loop time of 0.0449851 on 1 procs for 25 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.013571381 -234.015288682 -234.015288682 Force two-norm initial, final = 0.417913 0.0537641 Force max component initial, final = 0.408668 0.036535 Final line search alpha, max atom move = 3.48333e-06 1.27263e-07 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030745 | 0.030745 | 0.030745 | 0.0 | 68.34 Neigh | 0.009897 | 0.009897 | 0.009897 | 0.0 | 22.00 Comm | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002724 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63173 -234.04955 -234.04955 -59.557948 19.549121 -2.708332 -195.51463 -234.04955 0 63200 -234.05264 -234.05264 -5.9834273 -4.2472364 -2.0098467 -11.693199 -234.05264 0 63209 -234.05299 -234.05299 18.6156 26.003365 17.469874 12.373561 -234.05299 0 Loop time of 0.0572019 on 1 procs for 36 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.049554025 -234.052994537 -234.052994537 Force two-norm initial, final = 0.445743 0.0765304 Force max component initial, final = 0.430048 0.0571695 Final line search alpha, max atom move = 1.38982e-06 7.94554e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035695 | 0.035695 | 0.035695 | 0.0 | 62.40 Neigh | 0.0162 | 0.0162 | 0.0162 | 0.0 | 28.32 Comm | 0.002142 | 0.002142 | 0.002142 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003099 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 50 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 : 63209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63209 -234.09002 -234.09002 -61.175971 35.104209 3.9403284 -222.57245 -234.09002 0 63237 -234.09256 -234.09256 0.30413878 6.168184 -6.9817374 1.7259698 -234.09256 0 Loop time of 0.0534251 on 1 procs for 28 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.090020148 -234.092561472 -234.092561472 Force two-norm initial, final = 0.506827 0.0362071 Force max component initial, final = 0.489423 0.015348 Final line search alpha, max atom move = 4.97095e-06 7.62939e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036357 | 0.036357 | 0.036357 | 0.0 | 68.05 Neigh | 0.011797 | 0.011797 | 0.011797 | 0.0 | 22.08 Comm | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003361 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 32 Dangerous builds = 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 : 63237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63237 -234.13002 -234.13002 -86.387791 2.4012026 -19.608417 -241.95616 -234.13002 0 63277 -234.1346 -234.1346 6.2219925 3.254614 5.8781887 9.5331748 -234.1346 0 Loop time of 0.0605659 on 1 procs for 40 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 = -234.130018503 -234.134602418 -234.134602418 Force two-norm initial, final = 0.543925 0.0349602 Force max component initial, final = 0.531925 0.0209644 Final line search alpha, max atom move = 7.54472e-06 1.58171e-07 Iterations, force evaluations = 40 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040031 | 0.040031 | 0.040031 | 0.0 | 66.09 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 24.39 Comm | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.09 Other | | 0.003526 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 45 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 : 63277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63277 -234.17156 -234.17156 -85.06433 -18.362789 -2.8362749 -233.99393 -234.17156 0 63300 -234.17634 -234.17634 2.9885933 19.031721 -8.2231985 -1.8427422 -234.17634 0 63371 -234.17951 -234.17951 1.1878559 -6.7992005 4.0877377 6.2750304 -234.17951 0 Loop time of 0.11525 on 1 procs for 94 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.171556916 -234.179506044 -234.179506044 Force two-norm initial, final = 0.528768 0.0247858 Force max component initial, final = 0.514262 0.0149342 Final line search alpha, max atom move = 1.18849e-05 1.77492e-07 Iterations, force evaluations = 94 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078248 | 0.078248 | 0.078248 | 0.0 | 67.89 Neigh | 0.025418 | 0.025418 | 0.025418 | 0.0 | 22.05 Comm | 0.004077 | 0.004077 | 0.004077 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.09 Other | | 0.007391 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 63371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63371 -234.21557 -234.21557 -92.077418 -48.928693 3.2466275 -230.55019 -234.21557 0 63400 -234.21876 -234.21876 -30.285269 -25.674052 7.211235 -72.39299 -234.21876 0 63459 -234.21983 -234.21983 10.603205 6.0962933 13.926699 11.786623 -234.21983 0 Loop time of 0.11094 on 1 procs for 88 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.21556573 -234.219828784 -234.219828784 Force two-norm initial, final = 0.530579 0.0429237 Force max component initial, final = 0.506537 0.030585 Final line search alpha, max atom move = 4.98897e-06 1.52588e-07 Iterations, force evaluations = 88 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068738 | 0.068738 | 0.068738 | 0.0 | 61.96 Neigh | 0.031447 | 0.031447 | 0.031447 | 0.0 | 28.35 Comm | 0.0043538 | 0.0043538 | 0.0043538 | 0.0 | 3.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.07 Other | | 0.006303 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 96 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63459 -234.25107 -234.25107 -75.421789 -55.711774 24.777816 -195.33141 -234.25107 0 63500 -234.2536 -234.2536 -37.90667 -94.559112 12.955634 -32.11653 -234.2536 0 63516 -234.2537 -234.2537 7.467416 5.8451766 3.3628961 13.194175 -234.2537 0 Loop time of 0.0730791 on 1 procs for 57 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 = -234.251066821 -234.253702581 -234.253702581 Force two-norm initial, final = 0.460327 0.033888 Force max component initial, final = 0.429027 0.0289877 Final line search alpha, max atom move = 8.5648e-06 2.48274e-07 Iterations, force evaluations = 57 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052647 | 0.052647 | 0.052647 | 0.0 | 72.04 Neigh | 0.013065 | 0.013065 | 0.013065 | 0.0 | 17.88 Comm | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 3.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.00484 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 40 Dangerous builds = 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 : 63516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63516 -234.27648 -234.27648 -61.881761 -70.775246 28.998475 -143.86851 -234.27648 0 63544 -234.27779 -234.27779 0.9150044 -2.0305202 4.3552594 0.42027401 -234.27779 0 Loop time of 0.043241 on 1 procs for 28 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276484536 -234.277785877 -234.277785877 Force two-norm initial, final = 0.365545 0.0182407 Force max component initial, final = 0.315921 0.0095598 Final line search alpha, max atom move = 3.05176e-05 2.91742e-07 Iterations, force evaluations = 28 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029231 | 0.029231 | 0.029231 | 0.0 | 67.60 Neigh | 0.0097229 | 0.0097229 | 0.0097229 | 0.0 | 22.49 Comm | 0.001524 | 0.001524 | 0.001524 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002728 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63544 -234.28936 -234.28936 -43.48996 -84.552335 45.532233 -91.449776 -234.28936 0 63555 -234.28991 -234.28991 14.660827 18.614024 8.5416385 16.826818 -234.28991 0 Loop time of 0.0216999 on 1 procs for 11 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289363348 -234.28990872 -234.28990872 Force two-norm initial, final = 0.295909 0.0618845 Force max component initial, final = 0.200783 0.0408728 Final line search alpha, max atom move = 2.74954e-06 1.12381e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017007 | 0.017007 | 0.017007 | 0.0 | 78.37 Neigh | 0.0025642 | 0.0025642 | 0.0025642 | 0.0 | 11.82 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001451 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 63555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63555 -234.29026 -234.29026 -0.76589527 -60.158108 64.66536 -6.8049382 -234.29026 0 63559 -234.29031 -234.29031 2.135474 3.9053795 -2.1078574 4.6088998 -234.29031 0 Loop time of 0.019238 on 1 procs for 4 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.290261284 -234.290312307 -234.290312307 Force two-norm initial, final = 0.195874 0.0272954 Force max component initial, final = 0.141956 0.0101179 Final line search alpha, max atom move = 1.5081e-05 1.52588e-07 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015512 | 0.015512 | 0.015512 | 0.0 | 80.63 Neigh | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 9.71 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.05 Other | | 0.001276 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 63559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63559 -234.28146 -234.28146 15.871783 -60.480912 64.687416 43.408845 -234.28146 0 63569 -234.28164 -234.28164 8.8581973 11.405255 10.024423 5.144914 -234.28164 0 Loop time of 0.0270429 on 1 procs for 10 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.28145712 -234.281637821 -234.281637821 Force two-norm initial, final = 0.217878 0.0390943 Force max component initial, final = 0.142004 0.0250459 Final line search alpha, max atom move = 4.81737e-06 1.20655e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019533 | 0.019533 | 0.019533 | 0.0 | 72.23 Neigh | 0.0048504 | 0.0048504 | 0.0048504 | 0.0 | 17.94 Comm | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Other | | 0.001755 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 63569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63569 -234.26698 -234.26698 47.376218 -34.73835 83.378236 93.488769 -234.26698 0 63574 -234.26702 -234.26702 4.0826466 3.5787104 5.0385564 3.6306731 -234.26702 0 Loop time of 0.0191371 on 1 procs for 5 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266981061 -234.267023728 -234.267023728 Force two-norm initial, final = 0.287631 0.0385883 Force max component initial, final = 0.205233 0.0114718 Final line search alpha, max atom move = 6.89841e-06 7.91373e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014644 | 0.014644 | 0.014644 | 0.0 | 76.52 Neigh | 0.0025811 | 0.0025811 | 0.0025811 | 0.0 | 13.49 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00129 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14840 ave 14840 max 14840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14840 Ave neighs/atom = 127.931 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 : 63574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63574 -234.28162 -234.28162 -33.770896 -7.7757492 -9.8851674 -83.651772 -234.28162 0 63576 -234.28164 -234.28164 20.862367 37.579499 36.136961 -11.129358 -234.28164 0 Loop time of 0.0149798 on 1 procs for 2 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281619147 -234.281635192 -234.281635192 Force two-norm initial, final = 0.186508 0.118277 Force max component initial, final = 0.183656 0.0824957 Final line search alpha, max atom move = 8.51701e-07 7.02617e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012182 | 0.012182 | 0.012182 | 0.0 | 81.32 Neigh | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 8.99 Comm | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001013 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63576 -234.26687 -234.26687 76.707432 10.409469 115.83169 103.88114 -234.26687 0 63588 -234.26723 -234.26723 8.2640213 7.0555877 7.2951297 10.441346 -234.26723 0 Loop time of 0.0286939 on 1 procs for 12 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266867094 -234.267232734 -234.267232734 Force two-norm initial, final = 0.34536 0.0371008 Force max component initial, final = 0.254275 0.0229217 Final line search alpha, max atom move = 5.20115e-06 1.19219e-07 Iterations, force evaluations = 12 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020657 | 0.020657 | 0.020657 | 0.0 | 71.99 Neigh | 0.0049553 | 0.0049553 | 0.0049553 | 0.0 | 17.27 Comm | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002062 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 63588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63588 -234.25267 -234.25267 73.19595 -5.9866918 81.631621 143.94292 -234.25267 0 63600 -234.25328 -234.25328 -8.0355868 1.1844736 -29.829238 4.5380042 -234.25328 0 63623 -234.25346 -234.25346 -2.7344336 -5.8896978 -3.8160303 1.5024272 -234.25346 0 Loop time of 0.050997 on 1 procs for 35 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252670459 -234.253460593 -234.253460593 Force two-norm initial, final = 0.36748 0.0173268 Force max component initial, final = 0.316036 0.012936 Final line search alpha, max atom move = 3.05176e-05 3.94774e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035036 | 0.035036 | 0.035036 | 0.0 | 68.70 Neigh | 0.010881 | 0.010881 | 0.010881 | 0.0 | 21.34 Comm | 0.00176 | 0.00176 | 0.00176 | 0.0 | 3.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.003254 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 30 Dangerous builds = 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 : 63623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63623 -234.24111 -234.24111 64.556758 -5.4376882 59.991688 139.11627 -234.24111 0 63648 -234.24204 -234.24204 30.47888 33.235566 35.566136 22.634938 -234.24204 0 Loop time of 0.0405979 on 1 procs for 25 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 = -234.241107954 -234.242036355 -234.242036355 Force two-norm initial, final = 0.33877 0.118252 Force max component initial, final = 0.305494 0.0781112 Final line search alpha, max atom move = 4.88367e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028944 | 0.028944 | 0.028944 | 0.0 | 71.30 Neigh | 0.0075328 | 0.0075328 | 0.0075328 | 0.0 | 18.55 Comm | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002723 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 63648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63648 -234.23316 -234.23316 94.235019 46.775766 85.17617 150.75312 -234.23316 0 63664 -234.23376 -234.23376 28.737356 37.264471 23.003398 25.9442 -234.23376 0 Loop time of 0.0302629 on 1 procs for 16 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.233155727 -234.233762083 -234.233762083 Force two-norm initial, final = 0.397488 0.112561 Force max component initial, final = 0.331078 0.0818606 Final line search alpha, max atom move = 6.786e-07 5.55506e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02142 | 0.02142 | 0.02142 | 0.0 | 70.78 Neigh | 0.0058208 | 0.0058208 | 0.0058208 | 0.0 | 19.23 Comm | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.001988 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63664 -234.2282 -234.2282 82.386973 57.816331 57.256718 132.08787 -234.2282 0 63686 -234.22885 -234.22885 4.8547673 7.3898891 11.74637 -4.571957 -234.22885 0 Loop time of 0.0352831 on 1 procs for 22 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22820077 -234.228852347 -234.228852347 Force two-norm initial, final = 0.344186 0.035956 Force max component initial, final = 0.290132 0.0258081 Final line search alpha, max atom move = 6.25388e-06 1.61401e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023945 | 0.023945 | 0.023945 | 0.0 | 67.86 Neigh | 0.0079048 | 0.0079048 | 0.0079048 | 0.0 | 22.40 Comm | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002163 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63686 -234.2264 -234.2264 39.240415 23.72414 29.666825 64.330279 -234.2264 0 63694 -234.22668 -234.22668 8.051524 4.8581989 1.9715682 17.324805 -234.22668 0 Loop time of 0.0223081 on 1 procs for 8 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.22640159 -234.226682011 -234.226682011 Force two-norm initial, final = 0.168122 0.0487496 Force max component initial, final = 0.141328 0.0380616 Final line search alpha, max atom move = 3.98025e-06 1.51495e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015708 | 0.015708 | 0.015708 | 0.0 | 70.42 Neigh | 0.0045133 | 0.0045133 | 0.0045133 | 0.0 | 20.23 Comm | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001314 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 14 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 : 63694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63694 -234.22676 -234.22676 16.928482 7.6535374 3.6175208 39.514387 -234.22676 0 63695 -234.22676 -234.22676 16.928482 7.6535374 3.6175208 39.514387 -234.22676 0 Loop time of 0.0126882 on 1 procs for 1 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.226758464 -234.226758464 -234.226758464 Force two-norm initial, final = 0.0935279 0.0935279 Force max component initial, final = 0.0868168 0.0868168 Final line search alpha, max atom move = 8.78792e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010778 | 0.010778 | 0.010778 | 0.0 | 84.94 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 5.19 Comm | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.06 Other | | 0.0009055 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 63695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63695 -234.22894 -234.22894 0.98354345 -2.8436119 -10.58145 16.375693 -234.22894 0 63700 -234.22921 -234.22921 -40.559107 -40.985196 -34.223408 -46.468719 -234.22921 0 63721 -234.22946 -234.22946 12.015106 20.834921 8.2315389 6.9788568 -234.22946 0 Loop time of 0.042634 on 1 procs for 26 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.228941347 -234.229459356 -234.229459356 Force two-norm initial, final = 0.061138 0.0551006 Force max component initial, final = 0.0359789 0.0457774 Final line search alpha, max atom move = 3.54596e-06 1.62325e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031394 | 0.031394 | 0.031394 | 0.0 | 73.64 Neigh | 0.006767 | 0.006767 | 0.006767 | 0.0 | 15.87 Comm | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 3.24 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003041 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 63721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63721 -234.23379 -234.23379 -21.963137 6.3247327 -20.80293 -51.411215 -234.23379 0 63736 -234.23413 -234.23413 6.9588014 6.6343551 -4.1334063 18.375455 -234.23413 0 Loop time of 0.026782 on 1 procs for 15 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.233790463 -234.234126829 -234.234126829 Force two-norm initial, final = 0.131845 0.0453844 Force max component initial, final = 0.112952 0.0403748 Final line search alpha, max atom move = 4.73499e-06 1.91174e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019487 | 0.019487 | 0.019487 | 0.0 | 72.76 Neigh | 0.0047011 | 0.0047011 | 0.0047011 | 0.0 | 17.55 Comm | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001714 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 63736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63736 -234.24097 -234.24097 -37.182642 -1.8251283 -47.088191 -62.634607 -234.24097 0 63746 -234.24149 -234.24149 11.956236 7.4160114 7.7591625 20.693534 -234.24149 0 Loop time of 0.0214291 on 1 procs for 10 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240972742 -234.241491401 -234.241491401 Force two-norm initial, final = 0.180349 0.0544629 Force max component initial, final = 0.1376 0.0454619 Final line search alpha, max atom move = 2.41885e-06 1.09966e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016608 | 0.016608 | 0.016608 | 0.0 | 77.50 Neigh | 0.0026929 | 0.0026929 | 0.0026929 | 0.0 | 12.57 Comm | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001461 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 63746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63746 -234.25101 -234.25101 -36.761818 9.5785438 -47.537893 -72.326105 -234.25101 0 63756 -234.25163 -234.25163 1.8633898 -19.054877 13.884418 10.760629 -234.25163 0 Loop time of 0.0218229 on 1 procs for 10 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251006348 -234.251631568 -234.251631568 Force two-norm initial, final = 0.19851 0.0611655 Force max component initial, final = 0.158871 0.0418435 Final line search alpha, max atom move = 1.70314e-06 7.12653e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017643 | 0.017643 | 0.017643 | 0.0 | 80.84 Neigh | 0.002023 | 0.002023 | 0.002023 | 0.0 | 9.27 Comm | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001486 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 6 Dangerous builds = 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 : 63756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63756 -234.26319 -234.26319 -47.435298 -6.6586892 -50.812271 -84.834933 -234.26319 0 63776 -234.2641 -234.2641 15.666631 13.779611 21.361099 11.859181 -234.2641 0 Loop time of 0.033515 on 1 procs for 20 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263185812 -234.264101855 -234.264101855 Force two-norm initial, final = 0.224122 0.0638614 Force max component initial, final = 0.186329 0.0469134 Final line search alpha, max atom move = 2.35227e-06 1.10353e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024247 | 0.024247 | 0.024247 | 0.0 | 72.35 Neigh | 0.0059807 | 0.0059807 | 0.0059807 | 0.0 | 17.84 Comm | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002179 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 63776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63776 -234.27622 -234.27622 -28.599134 37.30485 -48.49111 -74.611143 -234.27622 0 63787 -234.27686 -234.27686 12.419727 14.694384 12.15763 10.407168 -234.27686 0 Loop time of 0.023566 on 1 procs for 11 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276220797 -234.276860525 -234.276860525 Force two-norm initial, final = 0.21946 0.0527858 Force max component initial, final = 0.163848 0.0322594 Final line search alpha, max atom move = 3.79809e-06 1.22524e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017077 | 0.017077 | 0.017077 | 0.0 | 72.46 Neigh | 0.0042868 | 0.0042868 | 0.0042868 | 0.0 | 18.19 Comm | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001421 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 13 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 : 63787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63787 -234.28711 -234.28711 -18.297316 54.689549 -57.467188 -52.114308 -234.28711 0 63800 -234.28767 -234.28767 -6.3001182 -10.380296 -8.4340848 -0.085973356 -234.28767 0 63837 -234.28809 -234.28809 3.3531032 2.8151218 0.77502586 6.469162 -234.28809 0 Loop time of 0.0629208 on 1 procs for 50 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287112995 -234.288091841 -234.288091841 Force two-norm initial, final = 0.212564 0.0182031 Force max component initial, final = 0.126186 0.014206 Final line search alpha, max atom move = 1.91734e-05 2.72377e-07 Iterations, force evaluations = 50 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043155 | 0.043155 | 0.043155 | 0.0 | 68.59 Neigh | 0.013841 | 0.013841 | 0.013841 | 0.0 | 22.00 Comm | 0.0021484 | 0.0021484 | 0.0021484 | 0.0 | 3.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.003713 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63837 -234.29311 -234.29311 -4.7058423 65.238481 -63.95611 -15.399899 -234.29311 0 63839 -234.29314 -234.29314 20.996041 25.648099 14.15299 23.187034 -234.29314 0 Loop time of 0.0140569 on 1 procs for 2 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293106773 -234.293143194 -234.293143194 Force two-norm initial, final = 0.204201 0.0839309 Force max component initial, final = 0.143241 0.0562961 Final line search alpha, max atom move = 1.05073e-06 5.91519e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012022 | 0.012022 | 0.012022 | 0.0 | 85.52 Neigh | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 4.85 Comm | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.0009747 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63839 -234.2892 -234.2892 40.176299 104.0362 -39.119658 55.612354 -234.2892 0 63844 -234.28922 -234.28922 0.25438137 2.785988 0.10689736 -2.1297412 -234.28922 0 Loop time of 0.0162671 on 1 procs for 5 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289196735 -234.289223966 -234.289223966 Force two-norm initial, final = 0.273002 0.0113843 Force max component initial, final = 0.228414 0.00611534 Final line search alpha, max atom move = 6.10352e-05 3.7325e-07 Iterations, force evaluations = 5 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013359 | 0.013359 | 0.013359 | 0.0 | 82.12 Neigh | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 8.25 Comm | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001111 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 4 Dangerous builds = 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 : 63844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63844 -234.27369 -234.27369 46.33077 87.030598 -40.525263 92.486976 -234.27369 0 63872 -234.27423 -234.27423 0.34286992 -0.050312157 -0.45232971 1.5312516 -234.27423 0 Loop time of 0.0465069 on 1 procs for 28 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273688842 -234.274233726 -234.274233726 Force two-norm initial, final = 0.297326 0.00729304 Force max component initial, final = 0.203076 0.003362 Final line search alpha, max atom move = 0.00012207 4.10401e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032752 | 0.032752 | 0.032752 | 0.0 | 70.42 Neigh | 0.0090787 | 0.0090787 | 0.0090787 | 0.0 | 19.52 Comm | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003049 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 22 Dangerous builds = 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 : 63872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63872 -234.24686 -234.24686 68.810653 75.958972 -26.795209 157.2682 -234.24686 0 63892 -234.24806 -234.24806 4.5721775 7.8012184 2.439895 3.475419 -234.24806 0 Loop time of 0.0325301 on 1 procs for 20 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246855464 -234.248064086 -234.248064086 Force two-norm initial, final = 0.39608 0.0236624 Force max component initial, final = 0.345356 0.0171326 Final line search alpha, max atom move = 1.59893e-05 2.73939e-07 Iterations, force evaluations = 20 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022677 | 0.022677 | 0.022677 | 0.0 | 69.71 Neigh | 0.0067379 | 0.0067379 | 0.0067379 | 0.0 | 20.71 Comm | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.001997 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 20 Dangerous builds = 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 : 63892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63892 -234.20994 -234.20994 90.110684 66.679097 -10.966095 214.61905 -234.20994 0 63900 -234.21208 -234.21208 54.673879 -36.700286 66.99728 133.72464 -234.21208 0 63918 -234.21276 -234.21276 8.1079619 18.657433 10.960203 -5.2937502 -234.21276 0 Loop time of 0.04144 on 1 procs for 26 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.209944206 -234.212759444 -234.212759444 Force two-norm initial, final = 0.508174 0.054392 Force max component initial, final = 0.471372 0.0409889 Final line search alpha, max atom move = 3.22827e-06 1.32323e-07 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028296 | 0.028296 | 0.028296 | 0.0 | 68.28 Neigh | 0.0091772 | 0.0091772 | 0.0091772 | 0.0 | 22.15 Comm | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 3.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.00251 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 26 Dangerous builds = 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 : 63918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63918 -234.16713 -234.16713 104.04676 55.869204 8.8977678 247.37331 -234.16713 0 63975 -234.17228 -234.17228 1.5992968 1.8150338 5.6783049 -2.6954484 -234.17228 0 Loop time of 0.0756989 on 1 procs for 57 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 = -234.167128776 -234.17228345 -234.17228345 Force two-norm initial, final = 0.576904 0.0165584 Force max component initial, final = 0.543424 0.0124784 Final line search alpha, max atom move = 2.22893e-05 2.78135e-07 Iterations, force evaluations = 57 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048479 | 0.048479 | 0.048479 | 0.0 | 64.04 Neigh | 0.020008 | 0.020008 | 0.020008 | 0.0 | 26.43 Comm | 0.0028496 | 0.0028496 | 0.0028496 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.004299 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 60 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63975 -234.12478 -234.12478 99.23839 17.665575 12.726926 267.32267 -234.12478 0 63993 -234.12812 -234.12812 9.0586612 6.7929403 21.883225 -1.5001819 -234.12812 0 Loop time of 0.03356 on 1 procs for 18 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.124778024 -234.128117463 -234.128117463 Force two-norm initial, final = 0.604899 0.0559774 Force max component initial, final = 0.587413 0.048104 Final line search alpha, max atom move = 2.47217e-06 1.18921e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022624 | 0.022624 | 0.022624 | 0.0 | 67.41 Neigh | 0.0077918 | 0.0077918 | 0.0077918 | 0.0 | 23.22 Comm | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.001942 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 24 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 : 63993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63993 -234.07931 -234.07931 105.4002 4.4364833 34.004781 277.75934 -234.07931 0 64000 -234.08254 -234.08254 -119.60542 -108.62172 -270.69241 20.497879 -234.08254 0 64025 -234.08497 -234.08497 8.9653981 6.0126394 13.241517 7.6420374 -234.08497 0 Loop time of 0.0454822 on 1 procs for 32 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.079312889 -234.084974749 -234.084974749 Force two-norm initial, final = 0.632444 0.0434644 Force max component initial, final = 0.6105 0.0291113 Final line search alpha, max atom move = 5.24153e-06 1.52588e-07 Iterations, force evaluations = 32 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032281 | 0.032281 | 0.032281 | 0.0 | 70.98 Neigh | 0.0088246 | 0.0088246 | 0.0088246 | 0.0 | 19.40 Comm | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 3.43 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.002764 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 27 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 : 64025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64025 -234.03943 -234.03943 96.879686 -8.3110127 26.746049 272.20402 -234.03943 0 64042 -234.04269 -234.04269 -13.663893 3.5523268 -20.146835 -24.39717 -234.04269 0 Loop time of 0.033494 on 1 procs for 17 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.039432307 -234.042691393 -234.042691393 Force two-norm initial, final = 0.617167 0.0759235 Force max component initial, final = 0.598462 0.0536234 Final line search alpha, max atom move = 1.33515e-06 7.15951e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024123 | 0.024123 | 0.024123 | 0.0 | 72.02 Neigh | 0.0061731 | 0.0061731 | 0.0061731 | 0.0 | 18.43 Comm | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.11 Other | | 0.002069 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64042 -233.99978 -233.99978 65.459335 -16.631053 -8.5034178 221.51248 -233.99978 0 64100 -234.00583 -234.00583 -94.328323 -84.413937 -33.451559 -165.11947 -234.00583 0 64175 -234.00745 -234.00745 17.934058 7.3186638 18.462696 28.020814 -234.00745 0 Loop time of 0.162022 on 1 procs for 133 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.999780141 -234.007453115 -234.007453115 Force two-norm initial, final = 0.50619 0.0761538 Force max component initial, final = 0.487164 0.0616166 Final line search alpha, max atom move = 1.47135e-06 9.06595e-08 Iterations, force evaluations = 133 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10194 | 0.10194 | 0.10194 | 0.0 | 62.92 Neigh | 0.044924 | 0.044924 | 0.044924 | 0.0 | 27.73 Comm | 0.0059793 | 0.0059793 | 0.0059793 | 0.0 | 3.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.07 Other | | 0.009043 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 64175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64175 -233.97096 -233.97096 83.252324 -11.619758 25.814613 235.56212 -233.97096 0 64200 -233.97291 -233.97291 8.0769391 8.8414586 -10.58828 25.977638 -233.97291 0 64257 -233.97392 -233.97392 15.456866 19.960983 12.010413 14.3992 -233.97392 0 Loop time of 0.111461 on 1 procs for 82 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.970957537 -233.973916287 -233.973916287 Force two-norm initial, final = 0.531158 0.0619822 Force max component initial, final = 0.518159 0.0439276 Final line search alpha, max atom move = 1.73681e-06 7.62939e-08 Iterations, force evaluations = 82 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072937 | 0.072937 | 0.072937 | 0.0 | 65.44 Neigh | 0.027521 | 0.027521 | 0.027521 | 0.0 | 24.69 Comm | 0.004051 | 0.004051 | 0.004051 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.10 Other | | 0.006825 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 64257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64257 -233.94241 -233.94241 67.055342 -1.2747448 16.101988 186.33878 -233.94241 0 64274 -233.94359 -233.94359 12.135755 6.0652934 -2.3646923 32.706665 -233.94359 0 Loop time of 0.0333149 on 1 procs for 17 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.942409414 -233.943587106 -233.943587106 Force two-norm initial, final = 0.419013 0.0759742 Force max component initial, final = 0.409974 0.0719503 Final line search alpha, max atom move = 2.12074e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022819 | 0.022819 | 0.022819 | 0.0 | 68.49 Neigh | 0.007354 | 0.007354 | 0.007354 | 0.0 | 22.07 Comm | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.13 Other | | 0.00194 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64274 -233.91621 -233.91621 50.44381 -21.536531 -0.0014349468 172.8694 -233.91621 0 64300 -233.91776 -233.91776 24.464071 10.919468 35.863299 26.609445 -233.91776 0 64381 -233.91822 -233.91822 2.9915584 -2.5734769 4.9386539 6.6094981 -233.91822 0 Loop time of 0.156713 on 1 procs for 107 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.916209405 -233.918216077 -233.918216077 Force two-norm initial, final = 0.390876 0.0218948 Force max component initial, final = 0.380403 0.0145421 Final line search alpha, max atom move = 2.07755e-05 3.0212e-07 Iterations, force evaluations = 107 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085197 | 0.085197 | 0.085197 | 0.0 | 54.37 Neigh | 0.058869 | 0.058869 | 0.058869 | 0.0 | 37.56 Comm | 0.004909 | 0.004909 | 0.004909 | 0.0 | 3.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.06 Other | | 0.007621 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 102 Dangerous builds = 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 : 64381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64381 -233.89629 -233.89629 29.019893 -32.37003 6.6689567 112.76075 -233.89629 0 64400 -233.89679 -233.89679 -4.1316034 1.1909791 -14.373926 0.78813623 -233.89679 0 64418 -233.8969 -233.8969 -4.9883264 -8.3834658 -7.5852273 1.0037137 -233.8969 0 Loop time of 0.0522799 on 1 procs for 37 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.896294153 -233.896902061 -233.896902061 Force two-norm initial, final = 0.263935 0.0265756 Force max component initial, final = 0.248173 0.0184557 Final line search alpha, max atom move = 1.7376e-05 3.20685e-07 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03588 | 0.03588 | 0.03588 | 0.0 | 68.63 Neigh | 0.011348 | 0.011348 | 0.011348 | 0.0 | 21.71 Comm | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 3.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003183 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 34 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 : 64418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64418 -233.88051 -233.88051 12.317854 -34.421921 -6.1519241 77.527406 -233.88051 0 64462 -233.88111 -233.88111 1.2726177 1.3335009 0.5426345 1.9417177 -233.88111 0 Loop time of 0.06113 on 1 procs for 44 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.880514739 -233.881113583 -233.881113583 Force two-norm initial, final = 0.190882 0.00948967 Force max component initial, final = 0.170648 0.00427353 Final line search alpha, max atom move = 0.00012207 5.21671e-07 Iterations, force evaluations = 44 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042042 | 0.042042 | 0.042042 | 0.0 | 68.78 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 21.54 Comm | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.15 Other | | 0.003749 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 40 Dangerous builds = 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 : 64462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64462 -233.87114 -233.87114 11.385155 -15.060314 1.3097463 47.906034 -233.87114 0 64471 -233.87121 -233.87121 25.8674 38.402046 12.296322 26.903833 -233.87121 0 Loop time of 0.021306 on 1 procs for 9 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.871137257 -233.871208186 -233.871208186 Force two-norm initial, final = 0.112167 0.107324 Force max component initial, final = 0.105454 0.0845436 Final line search alpha, max atom move = 6.45953e-07 5.46112e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01667 | 0.01667 | 0.01667 | 0.0 | 78.24 Neigh | 0.0025961 | 0.0025961 | 0.0025961 | 0.0 | 12.18 Comm | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001377 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64471 -233.86808 -233.86808 29.037763 34.00515 11.797721 41.310419 -233.86808 0 64473 -233.86808 -233.86808 13.84653 18.477333 -1.7239758 24.786232 -233.86808 0 Loop time of 0.015883 on 1 procs for 2 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.868078535 -233.868079219 -233.868079219 Force two-norm initial, final = 0.121019 0.0688832 Force max component initial, final = 0.0909338 0.0545612 Final line search alpha, max atom move = 1.39832e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013049 | 0.013049 | 0.013049 | 0.0 | 82.15 Neigh | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 8.05 Comm | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001068 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 64473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64473 -233.87194 -233.87194 10.093711 26.662362 -3.6641846 7.282955 -233.87194 0 64474 -233.87194 -233.87194 10.093711 26.662362 -3.6641846 7.282955 -233.87194 0 Loop time of 0.0116901 on 1 procs for 1 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.871942904 -233.871942904 -233.871942904 Force two-norm initial, final = 0.0625595 0.0625595 Force max component initial, final = 0.0586921 0.0586921 Final line search alpha, max atom move = 2.5998e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010517 | 0.010517 | 0.010517 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.13 Other | | 0.000881 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 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 : 64474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64474 -233.88237 -233.88237 -0.70176729 45.960745 -6.9398129 -41.126234 -233.88237 0 64485 -233.88251 -233.88251 1.3430911 -1.2170577 2.7911908 2.4551404 -233.88251 0 Loop time of 0.0239971 on 1 procs for 11 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 = -233.882374565 -233.882511042 -233.882511042 Force two-norm initial, final = 0.139687 0.0116882 Force max component initial, final = 0.101174 0.00614461 Final line search alpha, max atom move = 6.10352e-05 3.75037e-07 Iterations, force evaluations = 11 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017957 | 0.017957 | 0.017957 | 0.0 | 74.83 Neigh | 0.003267 | 0.003267 | 0.003267 | 0.0 | 13.61 Comm | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.00203 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 64485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64485 -233.89874 -233.89874 -16.574558 25.943773 -1.1312079 -74.536239 -233.89874 0 64494 -233.89895 -233.89895 18.832958 16.554044 23.40662 16.538209 -233.89895 0 Loop time of 0.021842 on 1 procs for 9 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.898736932 -233.898952111 -233.898952111 Force two-norm initial, final = 0.176852 0.0739097 Force max component initial, final = 0.164073 0.0515205 Final line search alpha, max atom move = 1.69383e-06 8.7267e-08 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016409 | 0.016409 | 0.016409 | 0.0 | 75.13 Neigh | 0.0033407 | 0.0033407 | 0.0033407 | 0.0 | 15.29 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.06 Other | | 0.001384 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 64494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64494 -233.91989 -233.91989 -7.2455483 45.75264 19.405546 -86.894831 -233.91989 0 64500 -233.92025 -233.92025 49.463275 105.31075 86.018019 -42.938942 -233.92025 0 64508 -233.92032 -233.92032 4.0979036 8.8389024 -1.8863327 5.3411412 -233.92032 0 Loop time of 0.0334361 on 1 procs for 14 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.919889614 -233.920323274 -233.920323274 Force two-norm initial, final = 0.224904 0.0307476 Force max component initial, final = 0.191257 0.0194509 Final line search alpha, max atom move = 7.84477e-06 1.52588e-07 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024259 | 0.024259 | 0.024259 | 0.0 | 72.55 Neigh | 0.0059299 | 0.0059299 | 0.0059299 | 0.0 | 17.74 Comm | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 3.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002108 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 64508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64508 -233.94508 -233.94508 -32.384052 33.711508 -6.1909494 -124.67272 -233.94508 0 64534 -233.94618 -233.94618 2.1753433 -2.7954734 4.0003751 5.321128 -233.94618 0 Loop time of 0.040339 on 1 procs for 26 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.945081164 -233.946179262 -233.946179262 Force two-norm initial, final = 0.290019 0.0196894 Force max component initial, final = 0.274389 0.0117129 Final line search alpha, max atom move = 3.05176e-05 3.5745e-07 Iterations, force evaluations = 26 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026943 | 0.026943 | 0.026943 | 0.0 | 66.79 Neigh | 0.0095596 | 0.0095596 | 0.0095596 | 0.0 | 23.70 Comm | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002348 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 29 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 : 64534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64534 -233.97448 -233.97448 -47.160302 15.157742 -1.6236449 -155.015 -233.97448 0 64561 -233.97576 -233.97576 15.487199 10.402399 10.356208 25.70299 -233.97576 0 Loop time of 0.0481288 on 1 procs for 27 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.974480538 -233.975757285 -233.975757285 Force two-norm initial, final = 0.349403 0.0686293 Force max component initial, final = 0.341123 0.0565706 Final line search alpha, max atom move = 1.89923e-06 1.0744e-07 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029972 | 0.029972 | 0.029972 | 0.0 | 62.27 Neigh | 0.013637 | 0.013637 | 0.013637 | 0.0 | 28.33 Comm | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.002641 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 42 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 : 64561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64561 -234.0075 -234.0075 -46.251497 24.434134 2.1554676 -165.34409 -234.0075 0 64583 -234.0088 -234.0088 14.500439 23.193575 -2.8980681 23.205812 -234.0088 0 Loop time of 0.045073 on 1 procs for 22 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.007497478 -234.008798017 -234.008798017 Force two-norm initial, final = 0.375737 0.07965 Force max component initial, final = 0.363773 0.0510657 Final line search alpha, max atom move = 1.38611e-06 7.07829e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030119 | 0.030119 | 0.030119 | 0.0 | 66.82 Neigh | 0.010563 | 0.010563 | 0.010563 | 0.0 | 23.44 Comm | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.002747 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 64583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64583 -234.04294 -234.04294 -56.972367 35.388227 -14.192557 -192.11277 -234.04294 0 64600 -234.04522 -234.04522 66.322283 27.384161 171.81856 -0.23587707 -234.04522 0 64637 -234.04639 -234.04639 7.0379635 3.7168095 8.8978007 8.4992802 -234.04639 0 Loop time of 0.082917 on 1 procs for 54 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.042941503 -234.046385323 -234.046385323 Force two-norm initial, final = 0.438682 0.0322021 Force max component initial, final = 0.422576 0.0195683 Final line search alpha, max atom move = 6.51509e-06 1.27489e-07 Iterations, force evaluations = 54 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052115 | 0.052115 | 0.052115 | 0.0 | 62.85 Neigh | 0.022728 | 0.022728 | 0.022728 | 0.0 | 27.41 Comm | 0.0031219 | 0.0031219 | 0.0031219 | 0.0 | 3.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.07 Other | | 0.004879 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 60 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 : 64637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64637 -234.0829 -234.0829 -74.227019 10.414188 -4.3944714 -228.70077 -234.0829 0 64688 -234.08686 -234.08686 16.205914 18.506074 20.711254 9.4004149 -234.08686 0 Loop time of 0.0823321 on 1 procs for 51 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.082902121 -234.086862772 -234.086862772 Force two-norm initial, final = 0.514701 0.0683942 Force max component initial, final = 0.502931 0.0455313 Final line search alpha, max atom move = 1.46411e-06 6.66629e-08 Iterations, force evaluations = 51 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056442 | 0.056442 | 0.056442 | 0.0 | 68.55 Neigh | 0.017462 | 0.017462 | 0.017462 | 0.0 | 21.21 Comm | 0.0028563 | 0.0028563 | 0.0028563 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.005507 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 47 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 : 64688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64688 -234.12434 -234.12434 -72.735536 12.569248 8.0671844 -238.84304 -234.12434 0 64700 -234.12766 -234.12766 -13.211049 -45.407289 0.4578564 5.3162843 -234.12766 0 64746 -234.13045 -234.13045 5.049166 26.686354 -18.428027 6.8891707 -234.13045 0 Loop time of 0.0848789 on 1 procs for 58 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.124342809 -234.130453843 -234.130453843 Force two-norm initial, final = 0.542666 0.0758505 Force max component initial, final = 0.525074 0.058637 Final line search alpha, max atom move = 1.30112e-06 7.62939e-08 Iterations, force evaluations = 58 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056394 | 0.056394 | 0.056394 | 0.0 | 66.44 Neigh | 0.019602 | 0.019602 | 0.019602 | 0.0 | 23.09 Comm | 0.0030258 | 0.0030258 | 0.0030258 | 0.0 | 3.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.005772 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64746 -234.16987 -234.16987 -91.452681 3.3637884 -26.561844 -251.15999 -234.16987 0 64800 -234.17453 -234.17453 -31.235383 -43.78484 -9.5677251 -40.353583 -234.17453 0 64822 -234.17481 -234.17481 0.41826553 -2.6393429 0.56056554 3.333574 -234.17481 0 Loop time of 0.094173 on 1 procs for 76 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.169867888 -234.17480552 -234.17480552 Force two-norm initial, final = 0.569018 0.0162264 Force max component initial, final = 0.551978 0.00732867 Final line search alpha, max atom move = 3.05176e-05 2.23653e-07 Iterations, force evaluations = 76 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062826 | 0.062826 | 0.062826 | 0.0 | 66.71 Neigh | 0.021908 | 0.021908 | 0.021908 | 0.0 | 23.26 Comm | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 3.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.08 Other | | 0.005894 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 64822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64822 -234.21264 -234.21264 -96.385368 -46.707115 0.55954816 -243.00854 -234.21264 0 64855 -234.21581 -234.21581 6.984187 14.026597 0.040616781 6.8853469 -234.21581 0 Loop time of 0.0539238 on 1 procs for 33 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.212638961 -234.215813176 -234.215813176 Force two-norm initial, final = 0.55553 0.0449377 Force max component initial, final = 0.5339 0.0308041 Final line search alpha, max atom move = 4.9535e-06 1.52588e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035167 | 0.035167 | 0.035167 | 0.0 | 65.22 Neigh | 0.013372 | 0.013372 | 0.013372 | 0.0 | 24.80 Comm | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.10 Other | | 0.003324 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64855 -234.2488 -234.2488 -82.606481 -50.58664 11.76033 -208.99313 -234.2488 0 64896 -234.25214 -234.25214 -5.1964168 -1.6728238 -4.9288619 -8.9875648 -234.25214 0 Loop time of 0.0540712 on 1 procs for 41 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248804077 -234.252138991 -234.252138991 Force two-norm initial, final = 0.481459 0.0305948 Force max component initial, final = 0.459028 0.0197455 Final line search alpha, max atom move = 1.12714e-05 2.22559e-07 Iterations, force evaluations = 41 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038252 | 0.038252 | 0.038252 | 0.0 | 70.74 Neigh | 0.010475 | 0.010475 | 0.010475 | 0.0 | 19.37 Comm | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003467 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64896 -234.27692 -234.27692 -79.142695 -82.632699 21.037809 -175.83319 -234.27692 0 64900 -234.27707 -234.27707 -90.551709 -39.042044 -134.10963 -98.50345 -234.27707 0 64990 -234.28124 -234.28124 1.8293286 1.8530327 2.5462445 1.0887087 -234.28124 0 Loop time of 0.119261 on 1 procs for 94 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 = -234.276917117 -234.281237998 -234.281237998 Force two-norm initial, final = 0.436192 0.0104314 Force max component initial, final = 0.386111 0.00558861 Final line search alpha, max atom move = 6.10352e-05 3.41102e-07 Iterations, force evaluations = 94 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078376 | 0.078376 | 0.078376 | 0.0 | 65.72 Neigh | 0.029061 | 0.029061 | 0.029061 | 0.0 | 24.37 Comm | 0.0043542 | 0.0043542 | 0.0043542 | 0.0 | 3.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.08 Other | | 0.007358 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 86 Dangerous builds = 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 : 64990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64990 -234.29614 -234.29614 -48.49064 -87.389755 46.46728 -104.54945 -234.29614 0 65000 -234.29665 -234.29665 14.560492 10.252625 1.0414823 32.387369 -234.29665 0 65010 -234.29676 -234.29676 11.202164 10.348452 8.9003265 14.357714 -234.29676 0 Loop time of 0.032779 on 1 procs for 20 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.296142489 -234.296759225 -234.296759225 Force two-norm initial, final = 0.320151 0.0467536 Force max component initial, final = 0.229529 0.0315244 Final line search alpha, max atom move = 4.48534e-06 1.41398e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023901 | 0.023901 | 0.023901 | 0.0 | 72.92 Neigh | 0.0056815 | 0.0056815 | 0.0056815 | 0.0 | 17.33 Comm | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 3.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002086 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 18 Dangerous builds = 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 : 65010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65010 -234.30017 -234.30017 -8.6722209 -73.64727 68.576338 -20.945731 -234.30017 0 65012 -234.30023 -234.30023 38.871145 31.308327 43.451332 41.853774 -234.30023 0 Loop time of 0.014694 on 1 procs for 2 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.300169164 -234.300231493 -234.300231493 Force two-norm initial, final = 0.227611 0.152125 Force max component initial, final = 0.161663 0.0953429 Final line search alpha, max atom move = 4.68485e-07 4.46667e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013115 | 0.013115 | 0.013115 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001191 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 65012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65012 -234.29406 -234.29406 50.505336 -35.240666 115.15769 71.598983 -234.29406 0 65016 -234.29413 -234.29413 1.3776508 3.3977579 3.7554971 -3.0203027 -234.29413 0 Loop time of 0.019021 on 1 procs for 4 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.294064541 -234.294128742 -234.294128742 Force two-norm initial, final = 0.308011 0.0217619 Force max component initial, final = 0.252756 0.00824096 Final line search alpha, max atom move = 1.52299e-05 1.25509e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01501 | 0.01501 | 0.01501 | 0.0 | 78.91 Neigh | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 10.20 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001486 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65016 -234.28161 -234.28161 40.054744 -42.726211 83.690845 79.199596 -234.28161 0 65031 -234.28184 -234.28184 16.671205 24.292548 13.647053 12.074013 -234.28184 0 Loop time of 0.0288191 on 1 procs for 15 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281610314 -234.28183983 -234.28183983 Force two-norm initial, final = 0.271468 0.0671542 Force max component initial, final = 0.18371 0.0533463 Final line search alpha, max atom move = 1.45284e-06 7.75035e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022383 | 0.022383 | 0.022383 | 0.0 | 77.67 Neigh | 0.0034192 | 0.0034192 | 0.0034192 | 0.0 | 11.86 Comm | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.0021 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 65031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65031 -234.29278 -234.29278 -11.951068 16.161006 0.70031551 -52.714525 -234.29278 0 65043 -234.29294 -234.29294 10.812546 -4.4982285 25.599708 11.336159 -234.29294 0 Loop time of 0.0245941 on 1 procs for 12 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.292783026 -234.292944643 -234.292944643 Force two-norm initial, final = 0.124593 0.0633582 Force max component initial, final = 0.11572 0.0561963 Final line search alpha, max atom move = 1.6516e-06 9.28137e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018888 | 0.018888 | 0.018888 | 0.0 | 76.80 Neigh | 0.0033 | 0.0033 | 0.0033 | 0.0 | 13.42 Comm | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.001611 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 65043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65043 -234.27915 -234.27915 68.169522 -30.930611 111.1816 124.25758 -234.27915 0 65052 -234.27955 -234.27955 16.371867 31.205955 7.5090806 10.400565 -234.27955 0 Loop time of 0.0233159 on 1 procs for 9 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27914939 -234.279548106 -234.279548106 Force two-norm initial, final = 0.375369 0.0751543 Force max component initial, final = 0.272759 0.0685361 Final line search alpha, max atom move = 1.09944e-06 7.53511e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017317 | 0.017317 | 0.017317 | 0.0 | 74.27 Neigh | 0.0036337 | 0.0036337 | 0.0036337 | 0.0 | 15.58 Comm | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001598 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65052 -234.26541 -234.26541 82.907419 18.666046 86.947895 143.10832 -234.26541 0 65082 -234.2663 -234.2663 1.262243 1.9542212 1.921246 -0.088737995 -234.2663 0 Loop time of 0.051157 on 1 procs for 30 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26541469 -234.266299811 -234.266299811 Force two-norm initial, final = 0.374974 0.01614 Force max component initial, final = 0.314176 0.00431469 Final line search alpha, max atom move = 3.05176e-05 1.31674e-07 Iterations, force evaluations = 30 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037812 | 0.037812 | 0.037812 | 0.0 | 73.91 Neigh | 0.0079587 | 0.0079587 | 0.0079587 | 0.0 | 15.56 Comm | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.10 Other | | 0.003605 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65082 -234.25399 -234.25399 70.149539 3.0491524 69.402992 137.99647 -234.25399 0 65099 -234.25501 -234.25501 -9.5019358 -0.70899993 -16.317015 -11.479793 -234.25501 0 Loop time of 0.0320969 on 1 procs for 17 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253990741 -234.255007344 -234.255007344 Force two-norm initial, final = 0.347095 0.046592 Force max component initial, final = 0.303011 0.035833 Final line search alpha, max atom move = 6.0131e-06 2.15467e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022669 | 0.022669 | 0.022669 | 0.0 | 70.63 Neigh | 0.0061612 | 0.0061612 | 0.0061612 | 0.0 | 19.20 Comm | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002144 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 65099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65099 -234.24577 -234.24577 55.794962 13.322297 35.784901 118.27769 -234.24577 0 65100 -234.24578 -234.24578 -33.430322 -61.632346 -45.682987 7.024367 -234.24578 0 65125 -234.24694 -234.24694 11.494191 12.018783 12.632838 9.8309509 -234.24694 0 Loop time of 0.036828 on 1 procs for 26 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245767702 -234.246944547 -234.246944547 Force two-norm initial, final = 0.279995 0.0494321 Force max component initial, final = 0.259762 0.0277502 Final line search alpha, max atom move = 3.32021e-06 9.21367e-08 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026538 | 0.026538 | 0.026538 | 0.0 | 72.06 Neigh | 0.0066948 | 0.0066948 | 0.0066948 | 0.0 | 18.18 Comm | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 3.30 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002339 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 65125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65125 -234.24144 -234.24144 65.481015 32.89419 47.609099 115.93976 -234.24144 0 65166 -234.2423 -234.2423 3.0752632 4.5659263 4.2065769 0.45328644 -234.2423 0 Loop time of 0.06339 on 1 procs for 41 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241440757 -234.2423024 -234.2423024 Force two-norm initial, final = 0.287294 0.0164568 Force max component initial, final = 0.254657 0.0100304 Final line search alpha, max atom move = 2.73796e-05 2.74628e-07 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041287 | 0.041287 | 0.041287 | 0.0 | 65.13 Neigh | 0.01587 | 0.01587 | 0.01587 | 0.0 | 25.04 Comm | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.003859 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 65166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65166 -234.24004 -234.24004 37.02883 20.917408 22.059412 68.109668 -234.24004 0 65172 -234.24004 -234.24004 28.239807 13.042404 14.090654 57.586361 -234.24004 0 Loop time of 0.0284951 on 1 procs for 6 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24004343 -234.240044822 -234.240044822 Force two-norm initial, final = 0.165944 0.135918 Force max component initial, final = 0.149623 0.126506 Final line search alpha, max atom move = 6.03085e-07 7.62939e-08 Iterations, force evaluations = 6 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02078 | 0.02078 | 0.02078 | 0.0 | 72.92 Neigh | 0.0047491 | 0.0047491 | 0.0047491 | 0.0 | 16.67 Comm | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002001 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 65172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65172 -234.24015 -234.24015 36.63103 15.323374 15.281317 79.288399 -234.24015 0 65181 -234.2403 -234.2403 9.9765609 -9.2773971 12.839584 26.367496 -234.2403 0 Loop time of 0.0242 on 1 procs for 9 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24014911 -234.240299814 -234.240299814 Force two-norm initial, final = 0.182761 0.068985 Force max component initial, final = 0.174184 0.0579229 Final line search alpha, max atom move = 1.34811e-06 7.80863e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016875 | 0.016875 | 0.016875 | 0.0 | 69.73 Neigh | 0.0050411 | 0.0050411 | 0.0050411 | 0.0 | 20.83 Comm | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001463 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 14 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 : 65181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65181 -234.24253 -234.24253 -6.7421519 -20.409003 -2.2791851 2.4617322 -234.24253 0 65183 -234.24253 -234.24253 13.925491 8.2372136 16.91054 16.628719 -234.24253 0 Loop time of 0.016453 on 1 procs for 2 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.242528237 -234.242531912 -234.242531912 Force two-norm initial, final = 0.0550143 0.0632639 Force max component initial, final = 0.0448383 0.0371507 Final line search alpha, max atom move = 1.75811e-06 6.53151e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014079 | 0.014079 | 0.014079 | 0.0 | 85.57 Neigh | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 3.89 Comm | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.00127 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 65183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65183 -234.24673 -234.24673 -20.551137 -6.8072423 -13.584151 -41.262017 -234.24673 0 65200 -234.24741 -234.24741 5.1058848 3.752311 3.3578459 8.2074976 -234.24741 0 65204 -234.24741 -234.24741 0.95919365 -0.68634739 -1.3480439 4.9119723 -234.24741 0 Loop time of 0.0487449 on 1 procs for 21 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 = -234.246734912 -234.247406036 -234.247406036 Force two-norm initial, final = 0.116499 0.0138684 Force max component initial, final = 0.0906478 0.0107914 Final line search alpha, max atom move = 5.65593e-05 6.10352e-07 Iterations, force evaluations = 21 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032285 | 0.032285 | 0.032285 | 0.0 | 66.23 Neigh | 0.011461 | 0.011461 | 0.011461 | 0.0 | 23.51 Comm | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 3.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003199 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65204 -234.25431 -234.25431 -44.290835 -9.6086253 -47.350643 -75.913235 -234.25431 0 65214 -234.25469 -234.25469 9.6274061 0.7863974 6.6421859 21.453635 -234.25469 0 Loop time of 0.0231769 on 1 procs for 10 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254312236 -234.254687264 -234.254687264 Force two-norm initial, final = 0.203349 0.0514961 Force max component initial, final = 0.166762 0.0471305 Final line search alpha, max atom move = 3.16204e-06 1.49028e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016856 | 0.016856 | 0.016856 | 0.0 | 72.73 Neigh | 0.0039957 | 0.0039957 | 0.0039957 | 0.0 | 17.24 Comm | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001563 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 10 Dangerous builds = 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 : 65214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65214 -234.26377 -234.26377 -39.874144 2.4715343 -52.291813 -69.802154 -234.26377 0 65225 -234.26439 -234.26439 3.6435007 9.5653807 2.8582792 -1.4931577 -234.26439 0 Loop time of 0.02121 on 1 procs for 11 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26377169 -234.2643886 -234.2643886 Force two-norm initial, final = 0.199554 0.0305778 Force max component initial, final = 0.153317 0.0210062 Final line search alpha, max atom move = 1.01879e-05 2.14008e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017061 | 0.017061 | 0.017061 | 0.0 | 80.44 Neigh | 0.002059 | 0.002059 | 0.002059 | 0.0 | 9.71 Comm | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001451 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 6 Dangerous builds = 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 : 65225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65225 -234.27503 -234.27503 -46.291923 21.141954 -66.261615 -93.756107 -234.27503 0 65239 -234.27579 -234.27579 13.299609 16.642591 14.230239 9.0259966 -234.27579 0 Loop time of 0.033205 on 1 procs for 14 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275032854 -234.275788447 -234.275788447 Force two-norm initial, final = 0.262506 0.0578048 Force max component initial, final = 0.205908 0.0365391 Final line search alpha, max atom move = 2.1163e-06 7.73277e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02504 | 0.02504 | 0.02504 | 0.0 | 75.41 Neigh | 0.0047069 | 0.0047069 | 0.0047069 | 0.0 | 14.18 Comm | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002356 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 65239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65239 -234.28662 -234.28662 -31.24111 39.695271 -60.650974 -72.767627 -234.28662 0 65250 -234.28732 -234.28732 13.350637 10.273264 20.201578 9.5770698 -234.28732 0 Loop time of 0.027339 on 1 procs for 11 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.286617051 -234.287318782 -234.287318782 Force two-norm initial, final = 0.230546 0.0608925 Force max component initial, final = 0.15979 0.0443643 Final line search alpha, max atom move = 2.41792e-06 1.07269e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020556 | 0.020556 | 0.020556 | 0.0 | 75.19 Neigh | 0.0040171 | 0.0040171 | 0.0040171 | 0.0 | 14.69 Comm | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.001884 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 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 : 65250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65250 -234.29584 -234.29584 -16.263843 52.047074 -54.780942 -46.05766 -234.29584 0 65253 -234.29588 -234.29588 -9.939974 -9.5748163 -15.963923 -4.2811831 -234.29588 0 Loop time of 0.015209 on 1 procs for 3 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295838139 -234.295876664 -234.295876664 Force two-norm initial, final = 0.196631 0.0515971 Force max component initial, final = 0.120279 0.0350566 Final line search alpha, max atom move = 3.49002e-06 1.22348e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013089 | 0.013089 | 0.013089 | 0.0 | 86.06 Neigh | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 4.27 Comm | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001057 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 2 Dangerous builds = 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 : 65253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65253 -234.29832 -234.29832 -14.606972 53.569304 -81.615635 -15.774586 -234.29832 0 65256 -234.29836 -234.29836 -10.292893 -7.6942629 -12.999993 -10.184422 -234.29836 0 Loop time of 0.0143182 on 1 procs for 3 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298322963 -234.298358407 -234.298358407 Force two-norm initial, final = 0.219738 0.0523343 Force max component initial, final = 0.179196 0.028551 Final line search alpha, max atom move = 3.60259e-06 1.02858e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012946 | 0.012946 | 0.012946 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.19 Other | | 0.001019 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 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 : 65256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65256 -234.29177 -234.29177 14.069699 73.774314 -65.945058 34.379842 -234.29177 0 65280 -234.29224 -234.29224 9.8960504 7.6764559 5.7198688 16.291826 -234.29224 0 Loop time of 0.0385242 on 1 procs for 24 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.291768968 -234.29224456 -234.29224456 Force two-norm initial, final = 0.23136 0.0432949 Force max component initial, final = 0.161978 0.0357686 Final line search alpha, max atom move = 5.24051e-06 1.87446e-07 Iterations, force evaluations = 24 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026618 | 0.026618 | 0.026618 | 0.0 | 69.10 Neigh | 0.0082128 | 0.0082128 | 0.0082128 | 0.0 | 21.32 Comm | 0.001332 | 0.001332 | 0.001332 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002323 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 24 Dangerous builds = 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 : 65280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65280 -234.27387 -234.27387 61.776872 96.102315 -34.800967 124.02927 -234.27387 0 65300 -234.2744 -234.2744 4.3447125 -6.4293471 0.6852094 18.778275 -234.2744 0 65312 -234.27441 -234.27441 3.561738 4.6020413 2.468154 3.6150185 -234.27441 0 Loop time of 0.048491 on 1 procs for 32 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273866276 -234.274413328 -234.274413328 Force two-norm initial, final = 0.356567 0.0145295 Force max component initial, final = 0.272318 0.0101036 Final line search alpha, max atom move = 3.57759e-05 3.61464e-07 Iterations, force evaluations = 32 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033758 | 0.033758 | 0.033758 | 0.0 | 69.62 Neigh | 0.0097966 | 0.0097966 | 0.0097966 | 0.0 | 20.20 Comm | 0.001724 | 0.001724 | 0.001724 | 0.0 | 3.56 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003153 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 26 Dangerous builds = 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 : 65312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65312 -234.24414 -234.24414 77.430112 83.620675 -24.01135 172.68101 -234.24414 0 65344 -234.24573 -234.24573 1.2586722 -0.57608857 1.7571339 2.5949712 -234.24573 0 Loop time of 0.0453711 on 1 procs for 32 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244138885 -234.24572845 -234.24572845 Force two-norm initial, final = 0.434251 0.00893352 Force max component initial, final = 0.37919 0.00569744 Final line search alpha, max atom move = 0.00012207 6.95488e-07 Iterations, force evaluations = 32 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031414 | 0.031414 | 0.031414 | 0.0 | 69.24 Neigh | 0.0095713 | 0.0095713 | 0.0095713 | 0.0 | 21.10 Comm | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.002786 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 26 Dangerous builds = 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 : 65344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65344 -234.20572 -234.20572 90.403682 59.087523 -11.359776 223.4833 -234.20572 0 65364 -234.20814 -234.20814 12.750186 21.824332 24.382505 -7.9562789 -234.20814 0 Loop time of 0.0322909 on 1 procs for 20 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 = -234.205717777 -234.208136869 -234.208136869 Force two-norm initial, final = 0.521522 0.0765599 Force max component initial, final = 0.49084 0.0535751 Final line search alpha, max atom move = 1.47601e-06 7.90776e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023813 | 0.023813 | 0.023813 | 0.0 | 73.74 Neigh | 0.0053358 | 0.0053358 | 0.0053358 | 0.0 | 16.52 Comm | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002079 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 16 Dangerous builds = 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 : 65364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65364 -234.16089 -234.16089 111.52908 59.025291 22.256216 253.30573 -234.16089 0 65387 -234.16498 -234.16498 12.363254 13.349028 8.0489232 15.691811 -234.16498 0 Loop time of 0.0454409 on 1 procs for 23 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.160890524 -234.164975706 -234.164975706 Force two-norm initial, final = 0.59037 0.0621868 Force max component initial, final = 0.556452 0.0344641 Final line search alpha, max atom move = 2.34507e-06 8.08207e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033027 | 0.033027 | 0.033027 | 0.0 | 72.68 Neigh | 0.007664 | 0.007664 | 0.007664 | 0.0 | 16.87 Comm | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.10 Other | | 0.00322 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 65387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65387 -234.11375 -234.11375 115.19148 28.838474 14.404056 302.33191 -234.11375 0 65400 -234.11926 -234.11926 60.668945 2.1070038 185.47799 -5.5781601 -234.11926 0 65440 -234.1217 -234.1217 14.034102 12.394603 12.928577 16.779127 -234.1217 0 Loop time of 0.0681369 on 1 procs for 53 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.113747832 -234.121702367 -234.121702367 Force two-norm initial, final = 0.690955 0.0622111 Force max component initial, final = 0.664324 0.0368614 Final line search alpha, max atom move = 2.72482e-06 1.00441e-07 Iterations, force evaluations = 53 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046644 | 0.046644 | 0.046644 | 0.0 | 68.46 Neigh | 0.01483 | 0.01483 | 0.01483 | 0.0 | 21.76 Comm | 0.0024035 | 0.0024035 | 0.0024035 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.08 Other | | 0.004191 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 65440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65440 -234.07462 -234.07462 109.60585 11.232165 24.941222 292.64415 -234.07462 0 65470 -234.07788 -234.07788 6.7971881 6.9307675 6.0738655 7.3869313 -234.07788 0 Loop time of 0.049422 on 1 procs for 30 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.074616086 -234.077876374 -234.077876374 Force two-norm initial, final = 0.657458 0.0424757 Force max component initial, final = 0.643238 0.0162321 Final line search alpha, max atom move = 4.70018e-06 7.62939e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03252 | 0.03252 | 0.03252 | 0.0 | 65.80 Neigh | 0.012342 | 0.012342 | 0.012342 | 0.0 | 24.97 Comm | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.002759 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 38 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 : 65470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65470 -234.03314 -234.03314 94.805024 -5.9814956 18.885281 271.51129 -234.03314 0 65500 -234.03654 -234.03654 -4.515967 -47.028074 31.29495 2.1852226 -234.03654 0 65528 -234.03761 -234.03761 8.8566022 17.56411 3.2147398 5.7909563 -234.03761 0 Loop time of 0.0780509 on 1 procs for 58 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.033143737 -234.037614915 -234.037614915 Force two-norm initial, final = 0.609155 0.0444142 Force max component initial, final = 0.59697 0.0386396 Final line search alpha, max atom move = 3.17999e-06 1.22874e-07 Iterations, force evaluations = 58 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051507 | 0.051507 | 0.051507 | 0.0 | 65.99 Neigh | 0.018997 | 0.018997 | 0.018997 | 0.0 | 24.34 Comm | 0.0028334 | 0.0028334 | 0.0028334 | 0.0 | 3.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.07 Other | | 0.004642 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65528 -233.9967 -233.9967 86.280417 -0.3664702 13.218917 245.98881 -233.9967 0 65600 -234.00045 -234.00045 -13.541729 -18.78421 -50.736296 28.895321 -234.00045 0 65626 -234.0016 -234.0016 3.0322712 17.597438 -9.0859689 0.58534466 -234.0016 0 Loop time of 0.128511 on 1 procs for 98 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.996700209 -234.001601087 -234.001601087 Force two-norm initial, final = 0.554987 0.0447122 Force max component initial, final = 0.540996 0.0387212 Final line search alpha, max atom move = 5.40518e-06 2.09295e-07 Iterations, force evaluations = 98 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082478 | 0.082478 | 0.082478 | 0.0 | 64.18 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 26.40 Comm | 0.0046575 | 0.0046575 | 0.0046575 | 0.0 | 3.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.07 Other | | 0.007341 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 65626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65626 -233.96629 -233.96629 65.655652 -0.87565193 -4.2263938 202.069 -233.96629 0 65674 -233.96811 -233.96811 8.4793158 14.137064 0.25053346 11.05035 -233.96811 0 Loop time of 0.0650342 on 1 procs for 48 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.966294767 -233.968108261 -233.968108261 Force two-norm initial, final = 0.453744 0.0409228 Force max component initial, final = 0.444526 0.0311102 Final line search alpha, max atom move = 6.42529e-06 1.99892e-07 Iterations, force evaluations = 48 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044804 | 0.044804 | 0.044804 | 0.0 | 68.89 Neigh | 0.013838 | 0.013838 | 0.013838 | 0.0 | 21.28 Comm | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.004109 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 65674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65674 -233.93701 -233.93701 57.037034 -8.4328785 1.3436453 178.20034 -233.93701 0 65700 -233.93819 -233.93819 5.9019992 -0.39471133 1.4415976 16.659111 -233.93819 0 65743 -233.93855 -233.93855 1.1135805 2.9353836 -1.4781422 1.8835001 -233.93855 0 Loop time of 0.096293 on 1 procs for 69 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.937006035 -233.938546859 -233.938546859 Force two-norm initial, final = 0.400105 0.0103708 Force max component initial, final = 0.392092 0.00646069 Final line search alpha, max atom move = 6.10352e-05 3.94329e-07 Iterations, force evaluations = 69 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065509 | 0.065509 | 0.065509 | 0.0 | 68.03 Neigh | 0.020935 | 0.020935 | 0.020935 | 0.0 | 21.74 Comm | 0.0033822 | 0.0033822 | 0.0033822 | 0.0 | 3.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.08 Other | | 0.006365 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 54 Dangerous builds = 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 : 65743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65743 -233.91187 -233.91187 35.958803 -25.486373 -2.0836047 135.44639 -233.91187 0 65776 -233.91264 -233.91264 1.1299168 -0.69719032 2.4137967 1.6731442 -233.91264 0 Loop time of 0.0569639 on 1 procs for 33 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.911872087 -233.912639655 -233.912639655 Force two-norm initial, final = 0.309375 0.0124165 Force max component initial, final = 0.298075 0.0053128 Final line search alpha, max atom move = 6.10352e-05 3.24268e-07 Iterations, force evaluations = 33 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038597 | 0.038597 | 0.038597 | 0.0 | 67.76 Neigh | 0.012494 | 0.012494 | 0.012494 | 0.0 | 21.93 Comm | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.10 Other | | 0.003814 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 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 : 65776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65776 -233.89061 -233.89061 25.544431 -31.16875 1.8633283 105.93871 -233.89061 0 65800 -233.8911 -233.8911 -7.4608416 -18.414052 -0.0020939529 -3.9663788 -233.8911 0 65819 -233.89128 -233.89128 3.0022677 1.6633949 4.1745441 3.1688642 -233.89128 0 Loop time of 0.0746338 on 1 procs for 43 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.890607105 -233.891281893 -233.891281893 Force two-norm initial, final = 0.248146 0.0152813 Force max component initial, final = 0.233166 0.00918872 Final line search alpha, max atom move = 3.05176e-05 2.80418e-07 Iterations, force evaluations = 43 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051357 | 0.051357 | 0.051357 | 0.0 | 68.81 Neigh | 0.015225 | 0.015225 | 0.015225 | 0.0 | 20.40 Comm | 0.0026357 | 0.0026357 | 0.0026357 | 0.0 | 3.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.11 Other | | 0.005314 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 65819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65819 -233.87493 -233.87493 19.768234 -23.692203 4.1861792 78.810726 -233.87493 0 65844 -233.87516 -233.87516 -2.1442868 -11.363569 1.5952138 3.3354954 -233.87516 0 Loop time of 0.0473151 on 1 procs for 25 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.874930574 -233.875156015 -233.875156015 Force two-norm initial, final = 0.18433 0.027846 Force max component initial, final = 0.173475 0.0250168 Final line search alpha, max atom move = 1.47665e-05 3.69412e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034103 | 0.034103 | 0.034103 | 0.0 | 72.08 Neigh | 0.0081961 | 0.0081961 | 0.0081961 | 0.0 | 17.32 Comm | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003369 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 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 : 65844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65844 -233.86516 -233.86516 7.9134818 -27.170282 1.5572854 49.353442 -233.86516 0 65900 -233.86556 -233.86556 19.399832 4.9325858 23.543214 29.723697 -233.86556 0 65904 -233.86557 -233.86557 6.9271066 5.0498002 7.9513563 7.7801633 -233.86557 0 Loop time of 0.0935841 on 1 procs for 60 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.865159421 -233.865570973 -233.865570973 Force two-norm initial, final = 0.125449 0.0273287 Force max component initial, final = 0.108643 0.0175037 Final line search alpha, max atom move = 9.73942e-06 1.70476e-07 Iterations, force evaluations = 60 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063055 | 0.063055 | 0.063055 | 0.0 | 67.38 Neigh | 0.020754 | 0.020754 | 0.020754 | 0.0 | 22.18 Comm | 0.0033505 | 0.0033505 | 0.0033505 | 0.0 | 3.58 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.09 Other | | 0.006322 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 48 Dangerous builds = 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 : 65904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65904 -233.8626 -233.8626 9.9937789 1.2221329 7.2276994 21.531505 -233.8626 0 65905 -233.8626 -233.8626 9.9937789 1.2221329 7.2276994 21.531505 -233.8626 0 Loop time of 0.0137842 on 1 procs for 1 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.862600986 -233.862600986 -233.862600986 Force two-norm initial, final = 0.0508296 0.0508296 Force max component initial, final = 0.0473991 0.0473991 Final line search alpha, max atom move = 3.21921e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011688 | 0.011688 | 0.011688 | 0.0 | 84.80 Neigh | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 4.59 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.09 Other | | 0.001054 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 65905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65905 -233.86673 -233.86673 5.8143475 9.4680983 5.4191118 2.5558322 -233.86673 0 65906 -233.86673 -233.86673 5.8143475 9.4680983 5.4191118 2.5558322 -233.86673 0 Loop time of 0.0155821 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.866730385 -233.866730385 -233.866730385 Force two-norm initial, final = 0.0250895 0.0250895 Force max component initial, final = 0.0208429 0.0208429 Final line search alpha, max atom move = 1.46417e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013734 | 0.013734 | 0.013734 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001388 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 65906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65906 -233.8775 -233.8775 -5.4343968 28.381558 2.9398704 -47.624619 -233.8775 0 65909 -233.87752 -233.87752 11.825592 16.381052 9.1769847 9.9187382 -233.87752 0 Loop time of 0.0218189 on 1 procs for 3 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.877501279 -233.877518689 -233.877518689 Force two-norm initial, final = 0.1242 0.0515059 Force max component initial, final = 0.10484 0.0360562 Final line search alpha, max atom move = 4.23194e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017762 | 0.017762 | 0.017762 | 0.0 | 81.41 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 7.10 Comm | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001834 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 65909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65909 -233.89386 -233.89386 -5.8710456 42.658998 6.5808939 -66.853029 -233.89386 0 65920 -233.89435 -233.89435 2.9757355 4.3685738 -1.4771923 6.0358248 -233.89435 0 Loop time of 0.027446 on 1 procs for 11 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.893859551 -233.894348905 -233.894348905 Force two-norm initial, final = 0.183185 0.0243278 Force max component initial, final = 0.147163 0.0132881 Final line search alpha, max atom move = 1.1483e-05 1.52588e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01993 | 0.01993 | 0.01993 | 0.0 | 72.62 Neigh | 0.0047412 | 0.0047412 | 0.0047412 | 0.0 | 17.27 Comm | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.13 Other | | 0.001805 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 65920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65920 -233.91551 -233.91551 -22.143397 33.666976 -3.4802384 -96.616928 -233.91551 0 65940 -233.91618 -233.91618 12.93744 5.1667161 28.709083 4.93652 -233.91618 0 Loop time of 0.0399551 on 1 procs for 20 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.915505701 -233.916175274 -233.916175274 Force two-norm initial, final = 0.230432 0.0667328 Force max component initial, final = 0.212669 0.0631919 Final line search alpha, max atom move = 1.66261e-06 1.05063e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026896 | 0.026896 | 0.026896 | 0.0 | 67.31 Neigh | 0.0091403 | 0.0091403 | 0.0091403 | 0.0 | 22.88 Comm | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002481 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 26 Dangerous builds = 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 : 65940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65940 -233.94095 -233.94095 -21.543831 30.776069 27.041785 -122.44935 -233.94095 0 65949 -233.94173 -233.94173 8.3658696 7.369923 7.3513571 10.376329 -233.94173 0 Loop time of 0.0240459 on 1 procs for 9 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.940954028 -233.941734057 -233.941734057 Force two-norm initial, final = 0.291518 0.0416204 Force max component initial, final = 0.269499 0.0228421 Final line search alpha, max atom move = 6.31562e-06 1.44262e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0164 | 0.0164 | 0.0164 | 0.0 | 68.20 Neigh | 0.0053318 | 0.0053318 | 0.0053318 | 0.0 | 22.17 Comm | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001456 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 14 Dangerous builds = 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 : 65949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65949 -233.96924 -233.96924 -37.567932 25.619394 4.6645281 -142.98772 -233.96924 0 66000 -233.97161 -233.97161 -56.416115 -68.092639 -77.056419 -24.099286 -233.97161 0 66008 -233.97171 -233.97171 4.5584139 12.339561 -12.206137 13.541818 -233.97171 0 Loop time of 0.0938668 on 1 procs for 59 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.969243907 -233.97170763 -233.97170763 Force two-norm initial, final = 0.329364 0.0499626 Force max component initial, final = 0.314666 0.0298057 Final line search alpha, max atom move = 4.38413e-06 1.30672e-07 Iterations, force evaluations = 59 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058516 | 0.058516 | 0.058516 | 0.0 | 62.34 Neigh | 0.025968 | 0.025968 | 0.025968 | 0.0 | 27.67 Comm | 0.003598 | 0.003598 | 0.003598 | 0.0 | 3.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.08 Other | | 0.005685 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 66008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66008 -234.00274 -234.00274 -55.272878 26.196007 -18.185897 -173.82874 -234.00274 0 66042 -234.00479 -234.00479 5.9045938 7.8370838 6.2785689 3.5981287 -234.00479 0 Loop time of 0.0538571 on 1 procs for 34 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.002740683 -234.004792738 -234.004792738 Force two-norm initial, final = 0.398106 0.034198 Force max component initial, final = 0.382465 0.0172358 Final line search alpha, max atom move = 8.85296e-06 1.52588e-07 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035735 | 0.035735 | 0.035735 | 0.0 | 66.35 Neigh | 0.013076 | 0.013076 | 0.013076 | 0.0 | 24.28 Comm | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003058 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 66042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66042 -234.03827 -234.03827 -65.02503 18.941298 -3.6401981 -210.37619 -234.03827 0 66098 -234.04195 -234.04195 8.9137241 12.646991 8.0691829 6.0249987 -234.04195 0 Loop time of 0.07745 on 1 procs for 56 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.038269667 -234.041951415 -234.041951415 Force two-norm initial, final = 0.478097 0.0393461 Force max component initial, final = 0.462776 0.0278057 Final line search alpha, max atom move = 5.48765e-06 1.52588e-07 Iterations, force evaluations = 56 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051171 | 0.051171 | 0.051171 | 0.0 | 66.07 Neigh | 0.018697 | 0.018697 | 0.018697 | 0.0 | 24.14 Comm | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.07 Other | | 0.004652 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 66098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66098 -234.07912 -234.07912 -75.217754 17.937726 -5.1381722 -238.45281 -234.07912 0 66100 -234.07931 -234.07931 -25.230938 -28.122622 -34.73288 -12.837312 -234.07931 0 66126 -234.08163 -234.08163 16.970174 23.565106 20.213416 7.1320003 -234.08163 0 Loop time of 0.0433459 on 1 procs for 28 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.079122979 -234.081626552 -234.081626552 Force two-norm initial, final = 0.536282 0.0754293 Force max component initial, final = 0.52438 0.0517926 Final line search alpha, max atom move = 1.31714e-06 6.82179e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031007 | 0.031007 | 0.031007 | 0.0 | 71.53 Neigh | 0.0082479 | 0.0082479 | 0.0082479 | 0.0 | 19.03 Comm | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 3.29 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002616 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 66126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66126 -234.1199 -234.1199 -74.948469 15.939908 7.339495 -248.12481 -234.1199 0 66182 -234.1256 -234.1256 -7.9312133 -0.99792376 -17.747168 -5.0485485 -234.1256 0 Loop time of 0.075819 on 1 procs for 56 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 = -234.119901428 -234.12560273 -234.12560273 Force two-norm initial, final = 0.557552 0.0441731 Force max component initial, final = 0.545481 0.0390013 Final line search alpha, max atom move = 4.4745e-06 1.74511e-07 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048161 | 0.048161 | 0.048161 | 0.0 | 63.52 Neigh | 0.020497 | 0.020497 | 0.020497 | 0.0 | 27.03 Comm | 0.0027986 | 0.0027986 | 0.0027986 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.07 Other | | 0.004311 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 66182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66182 -234.16477 -234.16477 -105.40628 -25.825399 -26.247276 -264.14615 -234.16477 0 66200 -234.16851 -234.16851 -18.710912 -10.137845 14.768498 -60.763387 -234.16851 0 66271 -234.17196 -234.17196 2.6818947 4.2249498 -0.84445097 4.6651851 -234.17196 0 Loop time of 0.13082 on 1 procs for 89 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.16477096 -234.171963284 -234.171963284 Force two-norm initial, final = 0.599324 0.0180023 Force max component initial, final = 0.580542 0.0102562 Final line search alpha, max atom move = 3.05176e-05 3.12993e-07 Iterations, force evaluations = 89 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083016 | 0.083016 | 0.083016 | 0.0 | 63.46 Neigh | 0.034136 | 0.034136 | 0.034136 | 0.0 | 26.09 Comm | 0.004966 | 0.004966 | 0.004966 | 0.0 | 3.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.08 Other | | 0.008578 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14830 ave 14830 max 14830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14830 Ave neighs/atom = 127.845 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 : 66271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66271 -234.21142 -234.21142 -97.247724 -41.313381 -0.30879513 -250.121 -234.21142 0 66300 -234.21476 -234.21476 1.6048633 5.073413 -3.2632508 3.0044275 -234.21476 0 Loop time of 0.0571208 on 1 procs for 29 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.211419335 -234.21475728 -234.21475728 Force two-norm initial, final = 0.570228 0.0253677 Force max component initial, final = 0.549514 0.0111412 Final line search alpha, max atom move = 1.52588e-05 1.70001e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037143 | 0.037143 | 0.037143 | 0.0 | 65.03 Neigh | 0.01332 | 0.01332 | 0.01332 | 0.0 | 23.32 Comm | 0.0028627 | 0.0028627 | 0.0028627 | 0.0 | 5.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.07 Other | | 0.003756 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 35 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 : 66300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66300 -234.2493 -234.2493 -91.195398 -61.836765 8.8701952 -220.61962 -234.2493 0 66330 -234.25236 -234.25236 10.61675 11.429111 11.132416 9.2887228 -234.25236 0 Loop time of 0.0502682 on 1 procs for 30 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24929541 -234.252357557 -234.252357557 Force two-norm initial, final = 0.514402 0.0477988 Force max component initial, final = 0.484557 0.0250939 Final line search alpha, max atom move = 3.71972e-06 9.33422e-08 Iterations, force evaluations = 30 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035488 | 0.035488 | 0.035488 | 0.0 | 70.60 Neigh | 0.0094719 | 0.0094719 | 0.0094719 | 0.0 | 18.84 Comm | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.10 Other | | 0.003525 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 66330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66330 -234.27901 -234.27901 -67.302204 -73.259406 37.555719 -166.20293 -234.27901 0 66379 -234.2823 -234.2823 10.831076 6.1683422 14.743055 11.58183 -234.2823 0 Loop time of 0.0712709 on 1 procs for 49 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27901453 -234.282298474 -234.282298474 Force two-norm initial, final = 0.415609 0.0482644 Force max component initial, final = 0.364939 0.0323565 Final line search alpha, max atom move = 3.64702e-06 1.18005e-07 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052524 | 0.052524 | 0.052524 | 0.0 | 73.70 Neigh | 0.010981 | 0.010981 | 0.010981 | 0.0 | 15.41 Comm | 0.0024364 | 0.0024364 | 0.0024364 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.09 Other | | 0.005266 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 29 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 : 66379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66379 -234.29901 -234.29901 -43.260945 -86.690701 58.898202 -101.99034 -234.29901 0 66400 -234.30023 -234.30023 15.959136 44.954311 -5.5633909 8.486487 -234.30023 0 66414 -234.30053 -234.30053 11.095105 21.146457 25.253169 -13.114312 -234.30053 0 Loop time of 0.050956 on 1 procs for 35 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.299011397 -234.300527804 -234.300527804 Force two-norm initial, final = 0.327638 0.079592 Force max component initial, final = 0.223898 0.0554136 Final line search alpha, max atom move = 1.11345e-06 6.17e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033401 | 0.033401 | 0.033401 | 0.0 | 65.55 Neigh | 0.012671 | 0.012671 | 0.012671 | 0.0 | 24.87 Comm | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 3.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.002956 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 40 Dangerous builds = 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 : 66414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66414 -234.30617 -234.30617 -11.838876 -66.424617 87.57934 -56.67135 -234.30617 0 66417 -234.30625 -234.30625 37.295914 24.175402 43.357709 44.35463 -234.30625 0 Loop time of 0.0196192 on 1 procs for 3 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.306174651 -234.30624866 -234.30624866 Force two-norm initial, final = 0.272593 0.148203 Force max component initial, final = 0.192236 0.0973676 Final line search alpha, max atom move = 3.91783e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016254 | 0.016254 | 0.016254 | 0.0 | 82.85 Neigh | 0.001261 | 0.001261 | 0.001261 | 0.0 | 6.43 Comm | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001507 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 66417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66417 -234.30211 -234.30211 47.765649 -43.255532 118.95867 67.593807 -234.30211 0 66421 -234.30219 -234.30219 1.2941808 3.8720315 3.069292 -3.0587811 -234.30219 0 Loop time of 0.0161378 on 1 procs for 4 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 = -234.302113456 -234.302185854 -234.302185854 Force two-norm initial, final = 0.315459 0.0222007 Force max component initial, final = 0.261084 0.00850219 Final line search alpha, max atom move = 1.52588e-05 1.29733e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013225 | 0.013225 | 0.013225 | 0.0 | 81.95 Neigh | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 8.08 Comm | 0.000453 | 0.000453 | 0.000453 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001139 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 66421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66421 -234.29146 -234.29146 40.423805 -40.767334 87.673615 74.365133 -234.29146 0 66430 -234.2917 -234.2917 13.184014 18.306742 6.9443928 14.300908 -234.2917 0 Loop time of 0.0316391 on 1 procs for 9 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.291458355 -234.291703853 -234.291703853 Force two-norm initial, final = 0.269887 0.056372 Force max component initial, final = 0.192441 0.0401987 Final line search alpha, max atom move = 1.98013e-06 7.95985e-08 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022342 | 0.022342 | 0.022342 | 0.0 | 70.62 Neigh | 0.0058279 | 0.0058279 | 0.0058279 | 0.0 | 18.42 Comm | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.00233 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 66430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66430 -234.29845 -234.29845 -4.5437244 13.445984 -1.7816013 -25.295556 -234.29845 0 66432 -234.29845 -234.29845 15.253363 17.498004 13.523353 14.738733 -234.29845 0 Loop time of 0.0161541 on 1 procs for 2 steps with 116 atoms 123.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298446281 -234.298452167 -234.298452167 Force two-norm initial, final = 0.070633 0.0664317 Force max component initial, final = 0.0555266 0.0384067 Final line search alpha, max atom move = 2.41739e-06 9.2844e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013685 | 0.013685 | 0.013685 | 0.0 | 84.71 Neigh | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 4.02 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001348 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 66432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66432 -234.28589 -234.28589 72.93423 -6.6385509 100.7025 124.73874 -234.28589 0 66436 -234.28593 -234.28593 5.7829407 4.9764182 12.290177 0.082226708 -234.28593 0 Loop time of 0.016386 on 1 procs for 4 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.285886053 -234.285934391 -234.285934391 Force two-norm initial, final = 0.353412 0.0409408 Force max component initial, final = 0.273803 0.0269764 Final line search alpha, max atom move = 6.54876e-06 1.76662e-07 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0128 | 0.0128 | 0.0128 | 0.0 | 78.12 Neigh | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 11.96 Comm | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001096 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66436 -234.27206 -234.27206 73.376517 -7.1083673 94.860592 132.37733 -234.27206 0 66457 -234.27357 -234.27357 3.6035784 14.510295 1.8995424 -5.5991023 -234.27357 0 Loop time of 0.0427191 on 1 procs for 21 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.272057822 -234.273570411 -234.273570411 Force two-norm initial, final = 0.367799 0.0398163 Force max component initial, final = 0.290614 0.0318679 Final line search alpha, max atom move = 4.78814e-06 1.52588e-07 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028384 | 0.028384 | 0.028384 | 0.0 | 66.44 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 23.45 Comm | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.002737 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 66457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66457 -234.26169 -234.26169 72.936432 16.429385 70.871261 131.50865 -234.26169 0 66488 -234.26306 -234.26306 2.2041859 3.8743219 -0.41835518 3.1565911 -234.26306 0 Loop time of 0.049387 on 1 procs for 31 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261692553 -234.263063204 -234.263063204 Force two-norm initial, final = 0.338368 0.0177093 Force max component initial, final = 0.288753 0.00850903 Final line search alpha, max atom move = 3.05176e-05 2.59675e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034855 | 0.034855 | 0.034855 | 0.0 | 70.58 Neigh | 0.0096214 | 0.0096214 | 0.0096214 | 0.0 | 19.48 Comm | 0.001677 | 0.001677 | 0.001677 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003193 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14932 ave 14932 max 14932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14932 Ave neighs/atom = 128.724 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 : 66488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66488 -234.25426 -234.25426 67.445791 18.59692 52.203872 131.53658 -234.25426 0 66500 -234.25493 -234.25493 12.003219 -22.267305 35.518506 22.758456 -234.25493 0 66506 -234.25509 -234.25509 4.429893 13.742383 -4.6797763 4.2270718 -234.25509 0 Loop time of 0.0414588 on 1 procs for 18 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 = -234.254257851 -234.255085427 -234.255085427 Force two-norm initial, final = 0.319799 0.0367236 Force max component initial, final = 0.288863 0.030187 Final line search alpha, max atom move = 5.05476e-06 1.52588e-07 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029893 | 0.029893 | 0.029893 | 0.0 | 72.10 Neigh | 0.0070632 | 0.0070632 | 0.0070632 | 0.0 | 17.04 Comm | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 3.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.003047 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66506 -234.24948 -234.24948 58.703781 34.787755 30.857275 110.46631 -234.24948 0 66536 -234.25037 -234.25037 -3.4277214 -0.88461101 -3.5766741 -5.8218791 -234.25037 0 Loop time of 0.05303 on 1 procs for 30 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249475347 -234.250368279 -234.250368279 Force two-norm initial, final = 0.268082 0.0196812 Force max component initial, final = 0.242628 0.0127862 Final line search alpha, max atom move = 3.32038e-05 4.24552e-07 Iterations, force evaluations = 30 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035207 | 0.035207 | 0.035207 | 0.0 | 66.39 Neigh | 0.012383 | 0.012383 | 0.012383 | 0.0 | 23.35 Comm | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.10 Other | | 0.003482 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 30 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 : 66536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66536 -234.24798 -234.24798 30.444627 15.146654 14.261855 61.925373 -234.24798 0 66554 -234.24828 -234.24828 -0.48757162 -1.2782644 -3.5363968 3.3519463 -234.24828 0 Loop time of 0.0356231 on 1 procs for 18 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247982818 -234.248283614 -234.248283614 Force two-norm initial, final = 0.145939 0.0163953 Force max component initial, final = 0.136033 0.00776943 Final line search alpha, max atom move = 3.05176e-05 2.37104e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023674 | 0.023674 | 0.023674 | 0.0 | 66.46 Neigh | 0.0084515 | 0.0084515 | 0.0084515 | 0.0 | 23.72 Comm | 0.001322 | 0.001322 | 0.001322 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002143 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 26 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 : 66554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66554 -234.24844 -234.24844 7.2268621 0.51005773 -2.8602563 24.030785 -234.24844 0 66555 -234.24844 -234.24844 7.2268621 0.51005773 -2.8602563 24.030785 -234.24844 0 Loop time of 0.0132658 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24843708 -234.24843708 -234.24843708 Force two-norm initial, final = 0.0548246 0.0548246 Force max component initial, final = 0.0527931 0.0527931 Final line search alpha, max atom move = 2.8903e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011235 | 0.011235 | 0.011235 | 0.0 | 84.69 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 4.86 Comm | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.09 Other | | 0.001019 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 66555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66555 -234.25084 -234.25084 -10.365745 -11.072897 -19.117713 -0.90662693 -234.25084 0 66557 -234.25085 -234.25085 5.0586318 4.9948727 -1.1467369 11.32776 -234.25085 0 Loop time of 0.018168 on 1 procs for 2 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250844682 -234.250846731 -234.250846731 Force two-norm initial, final = 0.0519394 0.032918 Force max component initial, final = 0.0419996 0.0248851 Final line search alpha, max atom move = 6.31079e-06 1.57045e-07 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015482 | 0.015482 | 0.015482 | 0.0 | 85.21 Neigh | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 3.52 Comm | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001549 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 66557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66557 -234.25528 -234.25528 -30.372343 -10.366186 -33.25586 -47.494981 -234.25528 0 66566 -234.2557 -234.2557 6.030051 5.8258733 3.2621655 9.0021143 -234.2557 0 Loop time of 0.025723 on 1 procs for 9 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255280774 -234.255696096 -234.255696096 Force two-norm initial, final = 0.139283 0.0276875 Force max component initial, final = 0.104338 0.019776 Final line search alpha, max atom move = 1.40823e-05 2.78493e-07 Iterations, force evaluations = 9 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018328 | 0.018328 | 0.018328 | 0.0 | 71.25 Neigh | 0.0046792 | 0.0046792 | 0.0046792 | 0.0 | 18.19 Comm | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.001818 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 66566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66566 -234.26248 -234.26248 -39.565023 -3.1878619 -44.369024 -71.138183 -234.26248 0 66576 -234.26295 -234.26295 16.512096 17.48616 8.9412655 23.108862 -234.26295 0 Loop time of 0.0264862 on 1 procs for 10 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262477544 -234.26294661 -234.26294661 Force two-norm initial, final = 0.19113 0.0684115 Force max component initial, final = 0.156263 0.0507629 Final line search alpha, max atom move = 2.00738e-06 1.019e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018633 | 0.018633 | 0.018633 | 0.0 | 70.35 Neigh | 0.0051696 | 0.0051696 | 0.0051696 | 0.0 | 19.52 Comm | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.00177 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 66576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66576 -234.2718 -234.2718 -33.563458 19.022431 -52.562709 -67.150096 -234.2718 0 66593 -234.27246 -234.27246 6.8700277 8.4865489 7.9156716 4.2078626 -234.27246 0 Loop time of 0.0325999 on 1 procs for 17 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.271804759 -234.272455963 -234.272455963 Force two-norm initial, final = 0.1992 0.0338734 Force max component initial, final = 0.147483 0.0186351 Final line search alpha, max atom move = 5.86526e-06 1.093e-07 Iterations, force evaluations = 17 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022915 | 0.022915 | 0.022915 | 0.0 | 70.29 Neigh | 0.0063648 | 0.0063648 | 0.0063648 | 0.0 | 19.52 Comm | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002181 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 66593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66593 -234.28294 -234.28294 -43.951561 20.51028 -65.324387 -87.040577 -234.28294 0 66600 -234.2832 -234.2832 79.464327 114.61692 3.7152458 120.06082 -234.2832 0 66615 -234.28344 -234.28344 11.082518 26.124914 -15.877291 22.999932 -234.28344 0 Loop time of 0.047101 on 1 procs for 22 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.282944925 -234.283437728 -234.283437728 Force two-norm initial, final = 0.246075 0.0846714 Force max component initial, final = 0.191149 0.0573587 Final line search alpha, max atom move = 1.26568e-06 7.25977e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032183 | 0.032183 | 0.032183 | 0.0 | 68.33 Neigh | 0.0099349 | 0.0099349 | 0.0099349 | 0.0 | 21.09 Comm | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 3.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.11 Other | | 0.003212 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 66615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66615 -234.29354 -234.29354 -33.58492 49.620977 -94.66414 -55.711596 -234.29354 0 66630 -234.29394 -234.29394 8.1736171 2.6379369 15.455716 6.4271981 -234.29394 0 Loop time of 0.0275459 on 1 procs for 15 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293535062 -234.293940846 -234.293940846 Force two-norm initial, final = 0.267754 0.0406586 Force max component initial, final = 0.207863 0.0339457 Final line search alpha, max atom move = 5.60638e-06 1.90312e-07 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02098 | 0.02098 | 0.02098 | 0.0 | 76.16 Neigh | 0.0039754 | 0.0039754 | 0.0039754 | 0.0 | 14.43 Comm | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.001719 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 66630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66630 -234.30111 -234.30111 -20.403071 44.678101 -61.975499 -43.911813 -234.30111 0 66645 -234.30142 -234.30142 4.1210844 4.9940096 6.3146981 1.0545455 -234.30142 0 Loop time of 0.035017 on 1 procs for 15 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301107778 -234.301419936 -234.301419936 Force two-norm initial, final = 0.195927 0.0256729 Force max component initial, final = 0.136072 0.0138667 Final line search alpha, max atom move = 1.10039e-05 1.52588e-07 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026118 | 0.026118 | 0.026118 | 0.0 | 74.59 Neigh | 0.0052576 | 0.0052576 | 0.0052576 | 0.0 | 15.01 Comm | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002482 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 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 : 66645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66645 -234.30226 -234.30226 1.9509014 72.669565 -63.370412 -3.4464487 -234.30226 0 66648 -234.30229 -234.30229 2.0491154 2.9766744 0.10538216 3.0652896 -234.30229 0 Loop time of 0.0183949 on 1 procs for 3 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.302256511 -234.302289159 -234.302289159 Force two-norm initial, final = 0.212553 0.0199252 Force max component initial, final = 0.159542 0.00672981 Final line search alpha, max atom move = 1.52588e-05 1.02689e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015432 | 0.015432 | 0.015432 | 0.0 | 83.89 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 5.56 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001413 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66648 -234.29343 -234.29343 30.457273 89.998178 -55.750515 57.124155 -234.29343 0 66658 -234.29368 -234.29368 -6.2041996 -9.5627508 -5.6170289 -3.432819 -234.29368 0 Loop time of 0.023782 on 1 procs for 10 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293425721 -234.293675645 -234.293675645 Force two-norm initial, final = 0.266758 0.0283728 Force max component initial, final = 0.197586 0.0209896 Final line search alpha, max atom move = 1.31924e-05 2.76903e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016782 | 0.016782 | 0.016782 | 0.0 | 70.57 Neigh | 0.0048332 | 0.0048332 | 0.0048332 | 0.0 | 20.32 Comm | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001371 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66658 -234.2733 -234.2733 49.731942 81.67631 -45.971869 113.49139 -234.2733 0 66675 -234.27395 -234.27395 8.4703294 7.2843498 3.5904838 14.536155 -234.27395 0 Loop time of 0.0335929 on 1 procs for 17 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273299596 -234.273946608 -234.273946608 Force two-norm initial, final = 0.32816 0.0374935 Force max component initial, final = 0.249185 0.0319124 Final line search alpha, max atom move = 6.03134e-06 1.92475e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024451 | 0.024451 | 0.024451 | 0.0 | 72.79 Neigh | 0.0056856 | 0.0056856 | 0.0056856 | 0.0 | 16.92 Comm | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002292 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 16 Dangerous builds = 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 : 66675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66675 -234.24171 -234.24171 85.955992 87.929163 -22.715966 192.65478 -234.24171 0 66696 -234.24353 -234.24353 -2.994941 -0.25177738 -9.4579692 0.72492344 -234.24353 0 Loop time of 0.042345 on 1 procs for 21 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.241711422 -234.243533277 -234.243533277 Force two-norm initial, final = 0.4781 0.0263275 Force max component initial, final = 0.42304 0.0207776 Final line search alpha, max atom move = 1.52588e-05 3.17042e-07 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031236 | 0.031236 | 0.031236 | 0.0 | 73.77 Neigh | 0.0065587 | 0.0065587 | 0.0065587 | 0.0 | 15.49 Comm | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.10 Other | | 0.003105 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 16 Dangerous builds = 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 : 66696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66696 -234.20142 -234.20142 89.371923 59.8847 -22.750242 230.98131 -234.20142 0 66700 -234.20173 -234.20173 -46.014661 -119.06095 -104.17894 85.195915 -234.20173 0 66753 -234.20523 -234.20523 4.7178643 7.7316557 2.5724268 3.8495105 -234.20523 0 Loop time of 0.087395 on 1 procs for 57 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.201424102 -234.20523074 -234.20523074 Force two-norm initial, final = 0.542191 0.0234897 Force max component initial, final = 0.507309 0.0169866 Final line search alpha, max atom move = 1.79037e-05 3.04122e-07 Iterations, force evaluations = 57 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058051 | 0.058051 | 0.058051 | 0.0 | 66.42 Neigh | 0.020351 | 0.020351 | 0.020351 | 0.0 | 23.29 Comm | 0.0030706 | 0.0030706 | 0.0030706 | 0.0 | 3.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.08 Other | | 0.005837 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66753 -234.15851 -234.15851 103.58334 44.153784 1.2879044 265.30834 -234.15851 0 66798 -234.16183 -234.16183 12.291261 -0.93634841 16.983376 20.826754 -234.16183 0 Loop time of 0.0709651 on 1 procs for 45 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.158514528 -234.161830078 -234.161830078 Force two-norm initial, final = 0.604061 0.0618796 Force max component initial, final = 0.582838 0.0457418 Final line search alpha, max atom move = 2.59231e-06 1.18577e-07 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048919 | 0.048919 | 0.048919 | 0.0 | 68.93 Neigh | 0.014798 | 0.014798 | 0.014798 | 0.0 | 20.85 Comm | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.004731 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 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 : 66798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66798 -234.11286 -234.11286 113.75808 15.067532 24.611643 301.59505 -234.11286 0 66800 -234.1131 -234.1131 -23.554 -17.786032 -12.067811 -40.808158 -234.1131 0 66834 -234.11703 -234.11703 15.324204 19.858645 12.171642 13.942325 -234.11703 0 Loop time of 0.064219 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.112863665 -234.11702942 -234.11702942 Force two-norm initial, final = 0.679655 0.0648028 Force max component initial, final = 0.662726 0.0436637 Final line search alpha, max atom move = 2.43593e-06 1.06362e-07 Iterations, force evaluations = 36 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043429 | 0.043429 | 0.043429 | 0.0 | 67.63 Neigh | 0.013946 | 0.013946 | 0.013946 | 0.0 | 21.72 Comm | 0.0023584 | 0.0023584 | 0.0023584 | 0.0 | 3.67 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.004412 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 66834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66834 -234.0689 -234.0689 113.37399 18.953235 24.395421 296.77332 -234.0689 0 66877 -234.07327 -234.07327 3.0597405 7.0890061 5.3839089 -3.2936936 -234.07327 0 Loop time of 0.220259 on 1 procs for 43 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 = -234.068901561 -234.0732655 -234.0732655 Force two-norm initial, final = 0.672208 0.0268257 Force max component initial, final = 0.652318 0.0155909 Final line search alpha, max atom move = 9.78697e-06 1.52588e-07 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19975 | 0.19975 | 0.19975 | 0.0 | 90.69 Neigh | 0.013816 | 0.013816 | 0.013816 | 0.0 | 6.27 Comm | 0.0022938 | 0.0022938 | 0.0022938 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Other | | 0.004338 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 66877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66877 -234.02822 -234.02822 92.448743 -5.3188303 17.971727 264.69333 -234.02822 0 66900 -234.03203 -234.03203 -33.117724 26.642339 -17.552003 -108.44351 -234.03203 0 66951 -234.03351 -234.03351 13.892823 8.2348994 20.162877 13.280691 -234.03351 0 Loop time of 0.105889 on 1 procs for 74 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.028215643 -234.033510093 -234.033510093 Force two-norm initial, final = 0.597492 0.0594786 Force max component initial, final = 0.581995 0.0443448 Final line search alpha, max atom move = 2.99636e-06 1.32873e-07 Iterations, force evaluations = 74 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065333 | 0.065333 | 0.065333 | 0.0 | 61.70 Neigh | 0.030203 | 0.030203 | 0.030203 | 0.0 | 28.52 Comm | 0.0040543 | 0.0040543 | 0.0040543 | 0.0 | 3.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.09 Other | | 0.00619 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 82 Dangerous builds = 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 : 66951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66951 -233.99328 -233.99328 90.578474 -8.9368489 29.026081 251.64619 -233.99328 0 66983 -233.99624 -233.99624 8.1985387 9.5930238 7.2637237 7.7388685 -233.99624 0 Loop time of 0.0557001 on 1 procs for 32 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.993280898 -233.99624448 -233.99624448 Force two-norm initial, final = 0.570547 0.0372593 Force max component initial, final = 0.55345 0.0211088 Final line search alpha, max atom move = 5.34168e-06 1.12757e-07 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038467 | 0.038467 | 0.038467 | 0.0 | 69.06 Neigh | 0.011766 | 0.011766 | 0.011766 | 0.0 | 21.12 Comm | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.10 Other | | 0.003522 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66983 -233.96035 -233.96035 70.941063 -9.7804534 10.780715 211.82293 -233.96035 0 67000 -233.96216 -233.96216 -5.6400842 -8.3088255 0.83417733 -9.4456043 -233.96216 0 67035 -233.96364 -233.96364 2.4528633 3.5494119 -1.9047792 5.7139573 -233.96364 0 Loop time of 0.0908191 on 1 procs for 52 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.960348366 -233.963640018 -233.963640018 Force two-norm initial, final = 0.478045 0.0245375 Force max component initial, final = 0.465987 0.0125679 Final line search alpha, max atom move = 1.21411e-05 1.52588e-07 Iterations, force evaluations = 52 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060594 | 0.060594 | 0.060594 | 0.0 | 66.72 Neigh | 0.020814 | 0.020814 | 0.020814 | 0.0 | 22.92 Comm | 0.0032082 | 0.0032082 | 0.0032082 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.10 Other | | 0.006098 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 50 Dangerous builds = 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 : 67035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67035 -233.93215 -233.93215 49.933994 -20.461603 -2.5930017 172.85659 -233.93215 0 67100 -233.93452 -233.93452 5.2431403 9.0559072 4.7645894 1.9089243 -233.93452 0 67131 -233.93483 -233.93483 3.9004441 3.5019629 1.6502094 6.54916 -233.93483 0 Loop time of 0.128581 on 1 procs for 96 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.93215234 -233.934826916 -233.934826916 Force two-norm initial, final = 0.393085 0.0202054 Force max component initial, final = 0.380347 0.0144087 Final line search alpha, max atom move = 2.20589e-05 3.1784e-07 Iterations, force evaluations = 96 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078776 | 0.078776 | 0.078776 | 0.0 | 61.27 Neigh | 0.03739 | 0.03739 | 0.03739 | 0.0 | 29.08 Comm | 0.0048842 | 0.0048842 | 0.0048842 | 0.0 | 3.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.07 Other | | 0.007414 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 102 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 : 67131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67131 -233.9083 -233.9083 36.901468 -25.742441 -0.74653034 137.19338 -233.9083 0 67167 -233.90893 -233.90893 -2.1999704 -1.7610772 -5.1252018 0.28636788 -233.90893 0 Loop time of 0.060066 on 1 procs for 36 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 = -233.908296493 -233.908926254 -233.908926254 Force two-norm initial, final = 0.311193 0.0153839 Force max component initial, final = 0.301926 0.0112808 Final line search alpha, max atom move = 6.10352e-05 6.88523e-07 Iterations, force evaluations = 36 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040579 | 0.040579 | 0.040579 | 0.0 | 67.56 Neigh | 0.013358 | 0.013358 | 0.013358 | 0.0 | 22.24 Comm | 0.002125 | 0.002125 | 0.002125 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.003954 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67167 -233.88689 -233.88689 21.139819 -32.530804 -7.078132 103.02839 -233.88689 0 67200 -233.88743 -233.88743 -15.65758 6.5448042 -8.7228822 -44.794661 -233.88743 0 67219 -233.88769 -233.88769 5.1879312 4.7932774 8.1282555 2.6422607 -233.88769 0 Loop time of 0.0851691 on 1 procs for 52 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.886890732 -233.887692432 -233.887692432 Force two-norm initial, final = 0.241856 0.0265015 Force max component initial, final = 0.226767 0.0178921 Final line search alpha, max atom move = 8.7359e-06 1.56304e-07 Iterations, force evaluations = 52 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055941 | 0.055941 | 0.055941 | 0.0 | 65.68 Neigh | 0.020546 | 0.020546 | 0.020546 | 0.0 | 24.12 Comm | 0.0030997 | 0.0030997 | 0.0030997 | 0.0 | 3.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.005491 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 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 : 67219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67219 -233.87141 -233.87141 21.550051 -20.049713 7.2381855 77.46168 -233.87141 0 67237 -233.87168 -233.87168 4.2146102 9.2463551 -1.5252178 4.9226932 -233.87168 0 Loop time of 0.0337119 on 1 procs for 18 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.871411496 -233.871684706 -233.871684706 Force two-norm initial, final = 0.179924 0.0242385 Force max component initial, final = 0.170509 0.0203571 Final line search alpha, max atom move = 1.49912e-05 3.05176e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02405 | 0.02405 | 0.02405 | 0.0 | 71.34 Neigh | 0.0063965 | 0.0063965 | 0.0063965 | 0.0 | 18.97 Comm | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.002124 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 18 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 : 67237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67237 -233.86181 -233.86181 14.199319 -5.7689918 -2.0394413 50.40639 -233.86181 0 67238 -233.86181 -233.86181 14.199319 -5.7689918 -2.0394413 50.40639 -233.86181 0 Loop time of 0.0135951 on 1 procs for 1 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.861810953 -233.861810953 -233.861810953 Force two-norm initial, final = 0.114067 0.114067 Force max component initial, final = 0.110962 0.110962 Final line search alpha, max atom move = 6.87571e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011645 | 0.011645 | 0.011645 | 0.0 | 85.66 Neigh | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 4.70 Comm | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.07 Other | | 0.0009224 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 67238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67238 -233.85897 -233.85897 17.123822 -9.2580271 -2.9959953 63.625487 -233.85897 0 67246 -233.85909 -233.85909 11.492559 18.69034 12.852974 2.9343632 -233.85909 0 Loop time of 0.020957 on 1 procs for 8 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.858971631 -233.859094666 -233.859094666 Force two-norm initial, final = 0.144465 0.0515087 Force max component initial, final = 0.140061 0.0411488 Final line search alpha, max atom move = 3.7082e-06 1.52588e-07 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016908 | 0.016908 | 0.016908 | 0.0 | 80.68 Neigh | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 9.46 Comm | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001437 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 67246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67246 -233.86349 -233.86349 7.0099719 27.163108 11.201818 -17.335011 -233.86349 0 67250 -233.8635 -233.8635 3.6344046 3.5948793 2.3488827 4.9594519 -233.8635 0 Loop time of 0.0152318 on 1 procs for 4 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.863490546 -233.863500752 -233.863500752 Force two-norm initial, final = 0.0760148 0.0184611 Force max component initial, final = 0.0597972 0.0109187 Final line search alpha, max atom move = 2.74713e-05 2.99952e-07 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011831 | 0.011831 | 0.011831 | 0.0 | 77.67 Neigh | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 12.72 Comm | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.0009999 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67250 -233.87461 -233.87461 -7.966446 22.609853 0.25977146 -46.768963 -233.87461 0 67270 -233.87475 -233.87475 5.3238415 1.7559242 10.692233 3.5233672 -233.87475 0 Loop time of 0.034951 on 1 procs for 20 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.874610121 -233.874749535 -233.874749535 Force two-norm initial, final = 0.117917 0.0256961 Force max component initial, final = 0.102958 0.0235379 Final line search alpha, max atom move = 1.29653e-05 3.05176e-07 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026835 | 0.026835 | 0.026835 | 0.0 | 76.78 Neigh | 0.0046222 | 0.0046222 | 0.0046222 | 0.0 | 13.22 Comm | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002396 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 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 : 67270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67270 -233.89173 -233.89173 -12.630129 28.872353 9.1175672 -75.880308 -233.89173 0 67279 -233.89192 -233.89192 -0.037953296 -1.4593237 -2.3557445 3.7012083 -233.89192 0 Loop time of 0.030138 on 1 procs for 9 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.891726581 -233.89191517 -233.89191517 Force two-norm initial, final = 0.182813 0.0150054 Force max component initial, final = 0.167036 0.00814877 Final line search alpha, max atom move = 3.05176e-05 2.48681e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02178 | 0.02178 | 0.02178 | 0.0 | 72.27 Neigh | 0.005053 | 0.005053 | 0.005053 | 0.0 | 16.77 Comm | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002265 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 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 : 67279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67279 -233.91341 -233.91341 -24.760153 28.21012 -2.9810009 -99.509577 -233.91341 0 67291 -233.91388 -233.91388 -6.0994938 -12.240414 -7.9059639 1.847896 -233.91388 0 Loop time of 0.0270171 on 1 procs for 12 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.913409045 -233.913883033 -233.913883033 Force two-norm initial, final = 0.233157 0.0381551 Force max component initial, final = 0.21904 0.0269369 Final line search alpha, max atom move = 4.90551e-06 1.32139e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01917 | 0.01917 | 0.01917 | 0.0 | 70.95 Neigh | 0.0052927 | 0.0052927 | 0.0052927 | 0.0 | 19.59 Comm | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.06 Other | | 0.001608 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 67291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67291 -233.93876 -233.93876 -39.572098 13.798285 -7.9592266 -124.55535 -233.93876 0 67300 -233.93955 -233.93955 -66.257928 -25.772241 -85.481342 -87.520202 -233.93955 0 67322 -233.94009 -233.94009 7.5653575 10.675879 -8.066536 20.086729 -233.94009 0 Loop time of 0.0553651 on 1 procs for 31 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.938762046 -233.940088669 -233.940088669 Force two-norm initial, final = 0.283876 0.0551858 Force max component initial, final = 0.27415 0.0442168 Final line search alpha, max atom move = 3.4509e-06 1.52588e-07 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039085 | 0.039085 | 0.039085 | 0.0 | 70.59 Neigh | 0.010654 | 0.010654 | 0.010654 | 0.0 | 19.24 Comm | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 3.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.10 Other | | 0.00372 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 67322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67322 -233.9683 -233.9683 -38.515035 30.12987 -9.2130577 -136.46192 -233.9683 0 67373 -233.96992 -233.96992 0.10943272 -0.72359994 0.10491047 0.94698764 -233.96992 0 Loop time of 0.0758271 on 1 procs for 51 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 = -233.968304834 -233.96991821 -233.96991821 Force two-norm initial, final = 0.315429 0.0157066 Force max component initial, final = 0.300304 0.00362711 Final line search alpha, max atom move = 3.05176e-05 1.10691e-07 Iterations, force evaluations = 51 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050949 | 0.050949 | 0.050949 | 0.0 | 67.19 Neigh | 0.017527 | 0.017527 | 0.017527 | 0.0 | 23.11 Comm | 0.0026674 | 0.0026674 | 0.0026674 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.12 Other | | 0.004596 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 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 : 67373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67373 -234.00103 -234.00103 -59.551917 13.350629 -4.7409001 -187.26548 -234.00103 0 67400 -234.00279 -234.00279 37.753683 9.6884759 18.966086 84.606488 -234.00279 0 67405 -234.00283 -234.00283 -1.7029943 1.9847407 -7.2861181 0.19239444 -234.00283 0 Loop time of 0.0612829 on 1 procs for 32 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.001033369 -234.002831801 -234.002831801 Force two-norm initial, final = 0.421504 0.0274604 Force max component initial, final = 0.412038 0.0160274 Final line search alpha, max atom move = 9.52044e-06 1.52588e-07 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041259 | 0.041259 | 0.041259 | 0.0 | 67.33 Neigh | 0.013742 | 0.013742 | 0.013742 | 0.0 | 22.42 Comm | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 3.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.12 Other | | 0.004004 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 38 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 : 67405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67405 -234.03661 -234.03661 -73.81383 12.668631 -16.71262 -217.3975 -234.03661 0 67458 -234.03941 -234.03941 10.988401 10.407355 19.946984 2.6108628 -234.03941 0 Loop time of 0.087486 on 1 procs for 53 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 = -234.036609893 -234.039410484 -234.039410484 Force two-norm initial, final = 0.491467 0.0538953 Force max component initial, final = 0.478232 0.0438689 Final line search alpha, max atom move = 2.1307e-06 9.34713e-08 Iterations, force evaluations = 53 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058581 | 0.058581 | 0.058581 | 0.0 | 66.96 Neigh | 0.019976 | 0.019976 | 0.019976 | 0.0 | 22.83 Comm | 0.0030909 | 0.0030909 | 0.0030909 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.09 Other | | 0.005762 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 67458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67458 -234.07572 -234.07572 -72.826394 14.174307 7.0420997 -239.69559 -234.07572 0 67492 -234.07951 -234.07951 11.985917 11.549737 16.093966 8.3140483 -234.07951 0 Loop time of 0.0712669 on 1 procs for 34 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.075720935 -234.079509532 -234.079509532 Force two-norm initial, final = 0.538415 0.0519468 Force max component initial, final = 0.527124 0.0353809 Final line search alpha, max atom move = 2.98235e-06 1.05518e-07 Iterations, force evaluations = 34 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046511 | 0.046511 | 0.046511 | 0.0 | 65.26 Neigh | 0.017237 | 0.017237 | 0.017237 | 0.0 | 24.19 Comm | 0.0026305 | 0.0026305 | 0.0026305 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004833 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 41 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 : 67492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67492 -234.11783 -234.11783 -81.099433 2.7073217 3.1856611 -249.19128 -234.11783 0 67500 -234.12043 -234.12043 27.416231 58.594926 -101.92808 125.58185 -234.12043 0 67553 -234.12411 -234.12411 17.116711 31.959191 8.8639255 10.527015 -234.12411 0 Loop time of 0.0961111 on 1 procs for 61 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 = -234.117827096 -234.124105652 -234.124105652 Force two-norm initial, final = 0.560004 0.0796665 Force max component initial, final = 0.547834 0.0702197 Final line search alpha, max atom move = 9.88446e-07 6.94084e-08 Iterations, force evaluations = 61 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061527 | 0.061527 | 0.061527 | 0.0 | 64.02 Neigh | 0.024605 | 0.024605 | 0.024605 | 0.0 | 25.60 Comm | 0.0035782 | 0.0035782 | 0.0035782 | 0.0 | 3.72 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.10 Other | | 0.006285 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 67553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67553 -234.16415 -234.16415 -82.516194 6.0009231 0.32222904 -253.87173 -234.16415 0 67582 -234.16838 -234.16838 17.711527 21.621936 14.241806 17.270839 -234.16838 0 Loop time of 0.0545149 on 1 procs for 29 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.164147253 -234.168375452 -234.168375452 Force two-norm initial, final = 0.571403 0.0747851 Force max component initial, final = 0.557924 0.0474893 Final line search alpha, max atom move = 1.85764e-06 8.82181e-08 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03637 | 0.03637 | 0.03637 | 0.0 | 66.72 Neigh | 0.012369 | 0.012369 | 0.012369 | 0.0 | 22.69 Comm | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.08 Other | | 0.003707 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14834 ave 14834 max 14834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14834 Ave neighs/atom = 127.879 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67582 -234.20584 -234.20584 -80.197566 -24.307955 13.658823 -229.94357 -234.20584 0 67600 -234.21051 -234.21051 -26.083006 -4.9011045 -4.6807584 -68.667154 -234.21051 0 67675 -234.21488 -234.21488 12.110308 8.1351873 15.701672 12.494065 -234.21488 0 Loop time of 0.165044 on 1 procs for 93 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.205840208 -234.214876534 -234.214876534 Force two-norm initial, final = 0.527606 0.0506385 Force max component initial, final = 0.505178 0.034483 Final line search alpha, max atom move = 3.51449e-06 1.2119e-07 Iterations, force evaluations = 93 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09612 | 0.09612 | 0.09612 | 0.0 | 58.24 Neigh | 0.038069 | 0.038069 | 0.038069 | 0.0 | 23.07 Comm | 0.0053623 | 0.0053623 | 0.0053623 | 0.0 | 3.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.07 Other | | 0.02535 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 Neighbor list builds = 93 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 : 67675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67675 -234.25101 -234.25101 -83.648344 -60.919408 28.380461 -218.40609 -234.25101 0 67700 -234.25389 -234.25389 1.0889977 13.970001 7.6768101 -18.379817 -234.25389 0 67784 -234.25494 -234.25494 3.1290533 4.0101685 3.4052534 1.9717381 -234.25494 0 Loop time of 0.184948 on 1 procs for 109 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251013212 -234.254939912 -234.254939912 Force two-norm initial, final = 0.515293 0.0128803 Force max component initial, final = 0.479671 0.00880459 Final line search alpha, max atom move = 4.34343e-05 3.82421e-07 Iterations, force evaluations = 109 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11282 | 0.11282 | 0.11282 | 0.0 | 61.00 Neigh | 0.055684 | 0.055684 | 0.055684 | 0.0 | 30.11 Comm | 0.0059016 | 0.0059016 | 0.0059016 | 0.0 | 3.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.07 Other | | 0.01039 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 67784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67784 -234.28385 -234.28385 -78.193813 -84.175165 31.941703 -182.34798 -234.28385 0 67800 -234.28542 -234.28542 -14.827941 -15.359622 -14.821602 -14.302599 -234.28542 0 67807 -234.28551 -234.28551 8.704006 10.85366 1.3632388 13.895119 -234.28551 0 Loop time of 0.047677 on 1 procs for 23 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.28384617 -234.28551027 -234.28551027 Force two-norm initial, final = 0.455084 0.0407441 Force max component initial, final = 0.40038 0.0305162 Final line search alpha, max atom move = 4.05119e-06 1.23627e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032351 | 0.032351 | 0.032351 | 0.0 | 67.85 Neigh | 0.0102 | 0.0102 | 0.0102 | 0.0 | 21.39 Comm | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 3.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.10 Other | | 0.003326 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 67807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67807 -234.3037 -234.3037 -47.941621 -85.424907 46.943893 -105.34385 -234.3037 0 67818 -234.3045 -234.3045 2.8170494 -2.4260942 8.5538675 2.3233748 -234.3045 0 Loop time of 0.0318179 on 1 procs for 11 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 = -234.303695592 -234.304504982 -234.304504982 Force two-norm initial, final = 0.321917 0.0309819 Force max component initial, final = 0.231252 0.0187696 Final line search alpha, max atom move = 7.62939e-06 1.43201e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022877 | 0.022877 | 0.022877 | 0.0 | 71.90 Neigh | 0.0054717 | 0.0054717 | 0.0054717 | 0.0 | 17.20 Comm | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002339 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 67818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67818 -234.31139 -234.31139 -21.557014 -91.748471 72.535015 -45.457585 -234.31139 0 67823 -234.31148 -234.31148 20.216619 21.45058 36.441169 2.7581091 -234.31148 0 Loop time of 0.021188 on 1 procs for 5 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.311389199 -234.311483538 -234.311483538 Force two-norm initial, final = 0.277372 0.0984073 Force max component initial, final = 0.201383 0.0799538 Final line search alpha, max atom move = 5.94391e-07 4.75238e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018162 | 0.018162 | 0.018162 | 0.0 | 85.72 Neigh | 0.000633 | 0.000633 | 0.000633 | 0.0 | 2.99 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001796 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 67823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67823 -234.30853 -234.30853 30.491795 -45.774036 114.46823 22.781186 -234.30853 0 67842 -234.30905 -234.30905 -1.1534584 -7.6885449 1.9781357 2.2500339 -234.30905 0 Loop time of 0.047962 on 1 procs for 19 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.308534873 -234.309054604 -234.309054604 Force two-norm initial, final = 0.276426 0.022552 Force max component initial, final = 0.251228 0.0168806 Final line search alpha, max atom move = 1.83098e-05 3.09081e-07 Iterations, force evaluations = 19 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033545 | 0.033545 | 0.033545 | 0.0 | 69.94 Neigh | 0.0093415 | 0.0093415 | 0.0093415 | 0.0 | 19.48 Comm | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.10 Other | | 0.003369 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67842 -234.29904 -234.29904 38.874795 -52.722428 91.265453 78.081359 -234.29904 0 67851 -234.2993 -234.2993 22.189297 21.125198 16.672939 28.769753 -234.2993 0 Loop time of 0.0289161 on 1 procs for 9 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.299040761 -234.299300538 -234.299300538 Force two-norm initial, final = 0.290435 0.0876423 Force max component initial, final = 0.200317 0.0631413 Final line search alpha, max atom move = 9.00003e-07 5.68274e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020012 | 0.020012 | 0.020012 | 0.0 | 69.21 Neigh | 0.0058179 | 0.0058179 | 0.0058179 | 0.0 | 20.12 Comm | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002034 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 67851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67851 -234.30153 -234.30153 16.453278 19.637734 13.808955 15.913146 -234.30153 0 67853 -234.30153 -234.30153 4.1600417 6.9238953 1.8203784 3.7358515 -234.30153 0 Loop time of 0.0144451 on 1 procs for 2 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301532929 -234.301532977 -234.301532977 Force two-norm initial, final = 0.0655485 0.024767 Force max component initial, final = 0.0431043 0.015198 Final line search alpha, max atom move = 2.008e-05 3.05176e-07 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012015 | 0.012015 | 0.012015 | 0.0 | 83.18 Neigh | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 6.50 Comm | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001066 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 67853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67853 -234.28861 -234.28861 62.852273 -18.154855 91.714078 114.9976 -234.28861 0 67862 -234.289 -234.289 16.635362 33.108569 9.0653043 7.7322125 -234.289 0 Loop time of 0.0253589 on 1 procs for 9 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288606292 -234.289000844 -234.289000844 Force two-norm initial, final = 0.328174 0.07929 Force max component initial, final = 0.252423 0.0727059 Final line search alpha, max atom move = 1.04935e-06 7.62939e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019154 | 0.019154 | 0.019154 | 0.0 | 75.53 Neigh | 0.0034468 | 0.0034468 | 0.0034468 | 0.0 | 13.59 Comm | 0.00088 | 0.00088 | 0.00088 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.05 Other | | 0.001864 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67862 -234.27557 -234.27557 84.099427 21.867774 91.426328 139.00418 -234.27557 0 67900 -234.27648 -234.27648 3.7523507 2.1978339 4.186529 4.8726893 -234.27648 0 67901 -234.27648 -234.27648 3.7523507 2.1978339 4.186529 4.8726893 -234.27648 0 Loop time of 0.0721898 on 1 procs for 39 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275566764 -234.276478347 -234.276478347 Force two-norm initial, final = 0.372648 0.018381 Force max component initial, final = 0.305151 0.0106963 Final line search alpha, max atom move = 2.8531e-05 3.05176e-07 Iterations, force evaluations = 39 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046571 | 0.046571 | 0.046571 | 0.0 | 64.51 Neigh | 0.018214 | 0.018214 | 0.018214 | 0.0 | 25.23 Comm | 0.002696 | 0.002696 | 0.002696 | 0.0 | 3.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.004634 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 67901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67901 -234.26471 -234.26471 73.242456 4.5062993 73.401178 141.81989 -234.26471 0 67918 -234.26554 -234.26554 36.304228 51.770238 23.632833 33.509614 -234.26554 0 Loop time of 0.038691 on 1 procs for 17 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264706164 -234.265538544 -234.265538544 Force two-norm initial, final = 0.357227 0.14577 Force max component initial, final = 0.31139 0.113708 Final line search alpha, max atom move = 3.35483e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027214 | 0.027214 | 0.027214 | 0.0 | 70.34 Neigh | 0.0073664 | 0.0073664 | 0.0073664 | 0.0 | 19.04 Comm | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002651 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 67918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67918 -234.25651 -234.25651 101.89447 66.575146 76.607066 162.50121 -234.25651 0 67935 -234.25742 -234.25742 9.9687812 14.12141 5.3669819 10.417952 -234.25742 0 Loop time of 0.036315 on 1 procs for 17 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256512322 -234.257418536 -234.257418536 Force two-norm initial, final = 0.424832 0.0440701 Force max component initial, final = 0.356832 0.0310156 Final line search alpha, max atom move = 3.52798e-06 1.09422e-07 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025952 | 0.025952 | 0.025952 | 0.0 | 71.46 Neigh | 0.0063376 | 0.0063376 | 0.0063376 | 0.0 | 17.45 Comm | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.11 Other | | 0.002748 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 16 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 : 67935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67935 -234.25167 -234.25167 64.081554 34.966331 40.778031 116.5003 -234.25167 0 67980 -234.25285 -234.25285 -5.1943167 -11.44135 -2.3538816 -1.7877187 -234.25285 0 Loop time of 0.074842 on 1 procs for 45 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251673541 -234.252847057 -234.252847057 Force two-norm initial, final = 0.286017 0.0274493 Force max component initial, final = 0.255875 0.025132 Final line search alpha, max atom move = 1.52588e-05 3.83483e-07 Iterations, force evaluations = 45 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050093 | 0.050093 | 0.050093 | 0.0 | 66.93 Neigh | 0.016736 | 0.016736 | 0.016736 | 0.0 | 22.36 Comm | 0.0027204 | 0.0027204 | 0.0027204 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.005229 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67980 -234.25045 -234.25045 28.158603 4.1593138 15.15717 65.159326 -234.25045 0 68000 -234.25072 -234.25072 28.18326 65.640627 -12.34367 31.252822 -234.25072 0 68036 -234.2509 -234.2509 5.2847335 10.868953 6.4184678 -1.43322 -234.2509 0 Loop time of 0.0970919 on 1 procs for 56 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250447137 -234.250902964 -234.250902964 Force two-norm initial, final = 0.149884 0.0295116 Force max component initial, final = 0.143137 0.0238785 Final line search alpha, max atom move = 1.16425e-05 2.78005e-07 Iterations, force evaluations = 56 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064952 | 0.064952 | 0.064952 | 0.0 | 66.90 Neigh | 0.021533 | 0.021533 | 0.021533 | 0.0 | 22.18 Comm | 0.0035567 | 0.0035567 | 0.0035567 | 0.0 | 3.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.10 Other | | 0.006935 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68036 -234.25113 -234.25113 12.208255 12.197591 6.6005089 17.826664 -234.25113 0 68037 -234.25113 -234.25113 12.208255 12.197591 6.6005089 17.826664 -234.25113 0 Loop time of 0.0118098 on 1 procs for 1 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251129196 -234.251129196 -234.251129196 Force two-norm initial, final = 0.0504722 0.0504722 Force max component initial, final = 0.0391624 0.0391624 Final line search alpha, max atom move = 3.89628e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099807 | 0.0099807 | 0.0099807 | 0.0 | 84.51 Neigh | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 5.59 Comm | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.06 Other | | 0.0008428 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 68037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68037 -234.25359 -234.25359 -6.0507623 0.21441818 -10.209134 -8.1575711 -234.25359 0 68045 -234.25364 -234.25364 -2.5265967 0.13197982 -10.101657 2.3898869 -234.25364 0 Loop time of 0.0215671 on 1 procs for 8 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.2535876 -234.253637192 -234.253637192 Force two-norm initial, final = 0.0334657 0.0235865 Force max component initial, final = 0.0224279 0.0221911 Final line search alpha, max atom move = 1.91799e-05 4.25624e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016109 | 0.016109 | 0.016109 | 0.0 | 74.69 Neigh | 0.003298 | 0.003298 | 0.003298 | 0.0 | 15.29 Comm | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001436 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 68045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68045 -234.25825 -234.25825 -38.643288 -15.244583 -43.203715 -57.481566 -234.25825 0 68055 -234.25849 -234.25849 2.2245043 6.8217925 -0.76952286 0.62124329 -234.25849 0 Loop time of 0.0237529 on 1 procs for 10 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258245431 -234.258485921 -234.258485921 Force two-norm initial, final = 0.165845 0.0188917 Force max component initial, final = 0.126277 0.0149847 Final line search alpha, max atom move = 2.03658e-05 3.05176e-07 Iterations, force evaluations = 10 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017705 | 0.017705 | 0.017705 | 0.0 | 74.54 Neigh | 0.0036016 | 0.0036016 | 0.0036016 | 0.0 | 15.16 Comm | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.001656 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 68055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68055 -234.26533 -234.26533 -43.770236 -1.9734475 -49.430813 -79.906448 -234.26533 0 68065 -234.26575 -234.26575 11.774986 0.059314031 3.0951746 32.17047 -234.26575 0 Loop time of 0.026974 on 1 procs for 10 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265326118 -234.265750246 -234.265750246 Force two-norm initial, final = 0.211666 0.0728914 Force max component initial, final = 0.175523 0.0706723 Final line search alpha, max atom move = 2.02007e-06 1.42763e-07 Iterations, force evaluations = 10 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020043 | 0.020043 | 0.020043 | 0.0 | 74.30 Neigh | 0.0040474 | 0.0040474 | 0.0040474 | 0.0 | 15.00 Comm | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.001983 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 10 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 : 68065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68065 -234.27455 -234.27455 -38.474979 1.8443689 -59.473846 -57.795461 -234.27455 0 68098 -234.27539 -234.27539 7.5363824 11.616892 -4.2580733 15.250329 -234.27539 0 Loop time of 0.0576761 on 1 procs for 33 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27455378 -234.27538685 -234.27538685 Force two-norm initial, final = 0.189911 0.0437066 Force max component initial, final = 0.130623 0.0334945 Final line search alpha, max atom move = 4.55561e-06 1.52588e-07 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039844 | 0.039844 | 0.039844 | 0.0 | 69.08 Neigh | 0.011776 | 0.011776 | 0.011776 | 0.0 | 20.42 Comm | 0.001992 | 0.001992 | 0.001992 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.10 Other | | 0.004005 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 68098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68098 -234.28555 -234.28555 -43.010055 23.644246 -78.14828 -74.52613 -234.28555 0 68100 -234.2856 -234.2856 -13.1659 -20.794319 -16.143477 -2.5599026 -234.2856 0 68109 -234.28604 -234.28604 7.043306 3.8900515 8.0877285 9.152138 -234.28604 0 Loop time of 0.0274658 on 1 procs for 11 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.28555335 -234.286037391 -234.286037391 Force two-norm initial, final = 0.24829 0.0328777 Force max component initial, final = 0.171618 0.0200991 Final line search alpha, max atom move = 6.79893e-06 1.36652e-07 Iterations, force evaluations = 11 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019343 | 0.019343 | 0.019343 | 0.0 | 70.43 Neigh | 0.0052347 | 0.0052347 | 0.0052347 | 0.0 | 19.06 Comm | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 3.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.00194 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 68109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68109 -234.29565 -234.29565 -37.243064 27.009277 -71.039136 -67.699332 -234.29565 0 68120 -234.29624 -234.29624 7.0128935 2.5648573 7.4315835 11.04224 -234.29624 0 Loop time of 0.0261259 on 1 procs for 11 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295647778 -234.296239394 -234.296239394 Force two-norm initial, final = 0.229019 0.0365492 Force max component initial, final = 0.155987 0.0242473 Final line search alpha, max atom move = 6.58877e-06 1.5976e-07 Iterations, force evaluations = 11 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019106 | 0.019106 | 0.019106 | 0.0 | 73.13 Neigh | 0.004457 | 0.004457 | 0.004457 | 0.0 | 17.06 Comm | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001715 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 68120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68120 -234.30285 -234.30285 -20.681649 45.136364 -70.553082 -36.628229 -234.30285 0 68131 -234.30326 -234.30326 17.512214 21.079544 10.101037 21.35606 -234.30326 0 Loop time of 0.033926 on 1 procs for 11 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.302851318 -234.303259452 -234.303259452 Force two-norm initial, final = 0.203601 0.0731431 Force max component initial, final = 0.154903 0.0468883 Final line search alpha, max atom move = 1.12859e-06 5.29176e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025477 | 0.025477 | 0.025477 | 0.0 | 75.09 Neigh | 0.004847 | 0.004847 | 0.004847 | 0.0 | 14.29 Comm | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002496 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 11 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 : 68131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68131 -234.30336 -234.30336 16.782331 90.521268 -60.470841 20.296567 -234.30336 0 68140 -234.30353 -234.30353 20.42473 29.461161 14.347531 17.465498 -234.30353 0 Loop time of 0.0229158 on 1 procs for 9 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303361467 -234.303525552 -234.303525552 Force two-norm initial, final = 0.244141 0.0832466 Force max component initial, final = 0.198726 0.064658 Final line search alpha, max atom move = 1.50254e-06 9.71513e-08 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017591 | 0.017591 | 0.017591 | 0.0 | 76.77 Neigh | 0.0029755 | 0.0029755 | 0.0029755 | 0.0 | 12.98 Comm | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001623 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 68140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68140 -234.29387 -234.29387 50.617816 117.32305 -40.976016 75.506417 -234.29387 0 68156 -234.29403 -234.29403 17.168323 26.809523 15.653715 9.0417306 -234.29403 0 Loop time of 0.0405779 on 1 procs for 16 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293865373 -234.294028962 -234.294028962 Force two-norm initial, final = 0.319975 0.0713035 Force max component initial, final = 0.257562 0.0588428 Final line search alpha, max atom move = 1.23992e-06 7.29605e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027834 | 0.027834 | 0.027834 | 0.0 | 68.59 Neigh | 0.0084321 | 0.0084321 | 0.0084321 | 0.0 | 20.78 Comm | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002844 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 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 : 68156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68156 -234.27251 -234.27251 75.167158 119.362 -24.877622 131.0171 -234.27251 0 68166 -234.27323 -234.27323 -16.21917 -22.720218 -3.0871641 -22.850128 -234.27323 0 Loop time of 0.0277481 on 1 procs for 10 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.272509993 -234.273234238 -234.273234238 Force two-norm initial, final = 0.398412 0.0740003 Force max component initial, final = 0.287647 0.0501649 Final line search alpha, max atom move = 1.7629e-06 8.84356e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02053 | 0.02053 | 0.02053 | 0.0 | 73.99 Neigh | 0.0043364 | 0.0043364 | 0.0043364 | 0.0 | 15.63 Comm | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001966 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 68166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68166 -234.24023 -234.24023 62.632744 57.918431 -28.95736 158.93716 -234.24023 0 68200 -234.24217 -234.24217 26.552296 40.986943 14.77799 23.891955 -234.24217 0 68230 -234.24226 -234.24226 1.243439 1.8834293 -0.50882251 2.3557101 -234.24226 0 Loop time of 0.106829 on 1 procs for 64 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.240234874 -234.242264357 -234.242264357 Force two-norm initial, final = 0.387641 0.00772169 Force max component initial, final = 0.349021 0.0051722 Final line search alpha, max atom move = 0.00012207 6.31372e-07 Iterations, force evaluations = 64 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069971 | 0.069971 | 0.069971 | 0.0 | 65.50 Neigh | 0.025591 | 0.025591 | 0.025591 | 0.0 | 23.95 Comm | 0.0038812 | 0.0038812 | 0.0038812 | 0.0 | 3.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.08 Other | | 0.007285 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 68230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68230 -234.20029 -234.20029 94.049166 61.36292 -12.666269 233.45085 -234.20029 0 68254 -234.20291 -234.20291 11.03356 13.436293 11.660068 8.0043189 -234.20291 0 Loop time of 0.0455029 on 1 procs for 24 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.200289719 -234.202913778 -234.202913778 Force two-norm initial, final = 0.544445 0.0488 Force max component initial, final = 0.512733 0.0295188 Final line search alpha, max atom move = 4.53987e-06 1.34012e-07 Iterations, force evaluations = 24 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033303 | 0.033303 | 0.033303 | 0.0 | 73.19 Neigh | 0.0072315 | 0.0072315 | 0.0072315 | 0.0 | 15.89 Comm | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003423 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 68254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68254 -234.15397 -234.15397 112.79494 49.759941 10.275726 278.34914 -234.15397 0 68298 -234.15935 -234.15935 4.7597944 8.7660275 2.2275679 3.2857877 -234.15935 0 Loop time of 0.072274 on 1 procs for 44 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.153965145 -234.159351843 -234.159351843 Force two-norm initial, final = 0.641139 0.0348221 Force max component initial, final = 0.611475 0.0192667 Final line search alpha, max atom move = 7.91976e-06 1.52588e-07 Iterations, force evaluations = 44 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050849 | 0.050849 | 0.050849 | 0.0 | 70.36 Neigh | 0.013913 | 0.013913 | 0.013913 | 0.0 | 19.25 Comm | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.09 Other | | 0.004952 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68298 -234.10979 -234.10979 106.94386 24.176895 9.8930633 286.76163 -234.10979 0 68300 -234.11002 -234.11002 -23.022321 -14.870331 -12.545129 -41.651501 -234.11002 0 68337 -234.11461 -234.11461 11.772713 15.21433 8.5990862 11.504724 -234.11461 0 Loop time of 0.074295 on 1 procs for 39 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.109789478 -234.114607154 -234.114607154 Force two-norm initial, final = 0.647715 0.0501189 Force max component initial, final = 0.630147 0.0334506 Final line search alpha, max atom move = 3.40347e-06 1.13848e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047043 | 0.047043 | 0.047043 | 0.0 | 63.32 Neigh | 0.019531 | 0.019531 | 0.019531 | 0.0 | 26.29 Comm | 0.0027916 | 0.0027916 | 0.0027916 | 0.0 | 3.76 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.00485 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 41 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 : 68337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68337 -234.06649 -234.06649 109.81592 14.014077 20.775341 294.65835 -234.06649 0 68386 -234.07129 -234.07129 20.156468 32.395614 18.096079 9.9777094 -234.07129 0 Loop time of 0.087235 on 1 procs for 49 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.066493572 -234.071287539 -234.071287539 Force two-norm initial, final = 0.664545 0.0869032 Force max component initial, final = 0.647684 0.0712509 Final line search alpha, max atom move = 8.05052e-07 5.73607e-08 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056262 | 0.056262 | 0.056262 | 0.0 | 64.49 Neigh | 0.022095 | 0.022095 | 0.022095 | 0.0 | 25.33 Comm | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.07 Other | | 0.005612 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 49 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 : 68386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68386 -234.02728 -234.02728 108.41192 20.529747 30.349273 274.35674 -234.02728 0 68400 -234.02983 -234.02983 32.979475 105.56943 -60.860442 54.229441 -234.02983 0 68454 -234.03134 -234.03134 6.6858285 7.8228956 8.1470584 4.0875315 -234.03134 0 Loop time of 0.102723 on 1 procs for 68 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.027278585 -234.031337116 -234.031337116 Force two-norm initial, final = 0.620228 0.0296386 Force max component initial, final = 0.603234 0.0179187 Final line search alpha, max atom move = 1.19458e-05 2.14054e-07 Iterations, force evaluations = 68 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063392 | 0.063392 | 0.063392 | 0.0 | 61.71 Neigh | 0.029205 | 0.029205 | 0.029205 | 0.0 | 28.43 Comm | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 3.91 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.07 Other | | 0.006022 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 74 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 : 68454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68454 -233.99137 -233.99137 82.880993 -9.1736372 16.543636 241.27298 -233.99137 0 68500 -233.99471 -233.99471 -17.105542 -8.0587195 7.3083411 -50.566247 -233.99471 0 68575 -233.99555 -233.99555 6.4375126 8.2429999 3.255724 7.8138138 -233.99555 0 Loop time of 0.184846 on 1 procs for 121 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.991373297 -233.995554307 -233.995554307 Force two-norm initial, final = 0.544964 0.0270542 Force max component initial, final = 0.530654 0.0181382 Final line search alpha, max atom move = 1.68251e-05 3.05176e-07 Iterations, force evaluations = 121 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11764 | 0.11764 | 0.11764 | 0.0 | 63.64 Neigh | 0.04829 | 0.04829 | 0.04829 | 0.0 | 26.12 Comm | 0.0068233 | 0.0068233 | 0.0068233 | 0.0 | 3.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.08 Other | | 0.01192 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68575 -233.96098 -233.96098 66.699134 -10.428478 5.8114099 204.71447 -233.96098 0 68600 -233.96237 -233.96237 6.6039102 7.8727091 9.9362265 2.002795 -233.96237 0 68618 -233.96248 -233.96248 3.924287 3.3250275 7.7030771 0.74475642 -233.96248 0 Loop time of 0.0712709 on 1 procs for 43 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.960978971 -233.962476853 -233.962476853 Force two-norm initial, final = 0.459568 0.0234626 Force max component initial, final = 0.450364 0.0169508 Final line search alpha, max atom move = 1.80036e-05 3.05176e-07 Iterations, force evaluations = 43 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046052 | 0.046052 | 0.046052 | 0.0 | 64.62 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 25.17 Comm | 0.0026081 | 0.0026081 | 0.0026081 | 0.0 | 3.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.08 Other | | 0.004591 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68618 -233.93181 -233.93181 49.338437 -20.619139 6.1235492 162.5109 -233.93181 0 68637 -233.93272 -233.93272 5.3165397 4.4768142 4.4639312 7.0088736 -233.93272 0 Loop time of 0.0453732 on 1 procs for 19 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.931809207 -233.932716207 -233.932716207 Force two-norm initial, final = 0.366891 0.0251742 Force max component initial, final = 0.357591 0.0154194 Final line search alpha, max atom move = 9.5572e-06 1.47367e-07 Iterations, force evaluations = 19 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030499 | 0.030499 | 0.030499 | 0.0 | 67.22 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 22.08 Comm | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.003209 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 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 : 68637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68637 -233.90571 -233.90571 38.014447 -26.000762 1.4212359 138.62287 -233.90571 0 68680 -233.90721 -233.90721 0.31128189 -0.86199263 -5.7652049 7.5610432 -233.90721 0 Loop time of 0.0730669 on 1 procs for 43 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 = -233.905710919 -233.907213293 -233.907213293 Force two-norm initial, final = 0.317127 0.0231972 Force max component initial, final = 0.30507 0.0166382 Final line search alpha, max atom move = 1.92852e-05 3.2087e-07 Iterations, force evaluations = 43 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048467 | 0.048467 | 0.048467 | 0.0 | 66.33 Neigh | 0.016882 | 0.016882 | 0.016882 | 0.0 | 23.11 Comm | 0.0027456 | 0.0027456 | 0.0027456 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.09 Other | | 0.004908 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 41 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 : 68680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68680 -233.88531 -233.88531 23.164489 -31.623867 -8.1532353 109.27057 -233.88531 0 68700 -233.88568 -233.88568 16.083682 30.131412 2.5357487 15.583886 -233.88568 0 68721 -233.88597 -233.88597 7.5643003 12.557125 6.9776607 3.1581155 -233.88597 0 Loop time of 0.070962 on 1 procs for 41 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.885305904 -233.885971237 -233.885971237 Force two-norm initial, final = 0.254757 0.0342937 Force max component initial, final = 0.240507 0.0276449 Final line search alpha, max atom move = 5.51957e-06 1.52588e-07 Iterations, force evaluations = 41 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051631 | 0.051631 | 0.051631 | 0.0 | 72.76 Neigh | 0.011618 | 0.011618 | 0.011618 | 0.0 | 16.37 Comm | 0.0023384 | 0.0023384 | 0.0023384 | 0.0 | 3.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.09 Other | | 0.005296 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 68721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68721 -233.86973 -233.86973 23.677219 -12.252284 5.7837247 77.500215 -233.86973 0 68748 -233.86996 -233.86996 3.7825345 9.1732355 8.2380163 -6.0636484 -233.86996 0 Loop time of 0.054647 on 1 procs for 27 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.869734217 -233.869964089 -233.869964089 Force two-norm initial, final = 0.175568 0.0319505 Force max component initial, final = 0.170593 0.0201955 Final line search alpha, max atom move = 7.45609e-06 1.5058e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03667 | 0.03667 | 0.03667 | 0.0 | 67.10 Neigh | 0.012202 | 0.012202 | 0.012202 | 0.0 | 22.33 Comm | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.07 Other | | 0.003732 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 68748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68748 -233.86025 -233.86025 13.593995 -5.4983883 7.5786432 38.701731 -233.86025 0 68788 -233.86049 -233.86049 11.684306 7.8459101 4.9720949 22.234914 -233.86049 0 Loop time of 0.0700121 on 1 procs for 40 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.860245213 -233.860489316 -233.860489316 Force two-norm initial, final = 0.0893103 0.0542979 Force max component initial, final = 0.0851962 0.0489472 Final line search alpha, max atom move = 2.38062e-06 1.16525e-07 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044393 | 0.044393 | 0.044393 | 0.0 | 63.41 Neigh | 0.018532 | 0.018532 | 0.018532 | 0.0 | 26.47 Comm | 0.0025964 | 0.0025964 | 0.0025964 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.004434 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 68788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68788 -233.85791 -233.85791 14.352649 4.910104 3.9867224 34.16112 -233.85791 0 68789 -233.85791 -233.85791 14.352649 4.910104 3.9867224 34.16112 -233.85791 0 Loop time of 0.013278 on 1 procs for 1 steps with 116 atoms 120.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.857912334 -233.857912334 -233.857912334 Force two-norm initial, final = 0.0771461 0.0771461 Force max component initial, final = 0.0752026 0.0752026 Final line search alpha, max atom move = 2.02902e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01099 | 0.01099 | 0.01099 | 0.0 | 82.77 Neigh | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 7.19 Comm | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.09 Other | | 0.0009546 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 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 : 68789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68789 -233.86254 -233.86254 9.5789233 13.643569 2.3237392 12.769462 -233.86254 0 68790 -233.86254 -233.86254 9.5789233 13.643569 2.3237392 12.769462 -233.86254 0 Loop time of 0.0153911 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.862542685 -233.862542685 -233.862542685 Force two-norm initial, final = 0.043752 0.043752 Force max component initial, final = 0.0300351 0.0300351 Final line search alpha, max atom move = 5.08032e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013046 | 0.013046 | 0.013046 | 0.0 | 84.76 Neigh | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 4.30 Comm | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.00124 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 68790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68790 -233.87387 -233.87387 -2.2850748 32.822908 0.37162485 -40.049758 -233.87387 0 68800 -233.87403 -233.87403 3.2340175 2.3215117 0.90381907 6.4767219 -233.87403 0 68809 -233.87407 -233.87407 0.27115543 -5.2639181 -3.5533835 9.6307679 -233.87407 0 Loop time of 0.0411041 on 1 procs for 19 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.873865413 -233.87406592 -233.87406592 Force two-norm initial, final = 0.118805 0.026449 Force max component initial, final = 0.0881659 0.0212033 Final line search alpha, max atom move = 1.43929e-05 3.05176e-07 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028537 | 0.028537 | 0.028537 | 0.0 | 69.43 Neigh | 0.0082378 | 0.0082378 | 0.0082378 | 0.0 | 20.04 Comm | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 3.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.002803 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 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 : 68809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68809 -233.89128 -233.89128 -17.90948 21.973811 -4.8644199 -70.837831 -233.89128 0 68834 -233.89154 -233.89154 0.74536136 7.8660531 -5.945415 0.31544604 -233.89154 0 Loop time of 0.042969 on 1 procs for 25 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.891278354 -233.891544655 -233.891544655 Force two-norm initial, final = 0.167624 0.024551 Force max component initial, final = 0.155938 0.0173134 Final line search alpha, max atom move = 1.09613e-05 1.89777e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028167 | 0.028167 | 0.028167 | 0.0 | 65.55 Neigh | 0.010692 | 0.010692 | 0.010692 | 0.0 | 24.88 Comm | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.002503 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 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 : 68834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68834 -233.91351 -233.91351 -24.131363 38.292206 -5.9466381 -104.73966 -233.91351 0 68844 -233.91381 -233.91381 6.911191 -3.8112361 10.846153 13.698657 -233.91381 0 Loop time of 0.0346551 on 1 procs for 10 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.913510031 -233.913806188 -233.913806188 Force two-norm initial, final = 0.248696 0.0425589 Force max component initial, final = 0.23055 0.0301587 Final line search alpha, max atom move = 5.0595e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024414 | 0.024414 | 0.024414 | 0.0 | 70.45 Neigh | 0.0064681 | 0.0064681 | 0.0064681 | 0.0 | 18.66 Comm | 0.001188 | 0.001188 | 0.001188 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002551 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68844 -233.939 -233.939 -26.559729 22.586121 11.462448 -113.72776 -233.939 0 68863 -233.93994 -233.93994 29.202744 20.524151 24.357163 42.726916 -233.93994 0 Loop time of 0.0440991 on 1 procs for 19 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.938995209 -233.939944556 -233.939944556 Force two-norm initial, final = 0.263718 0.119295 Force max component initial, final = 0.25031 0.0940531 Final line search alpha, max atom move = 4.55217e-07 4.28145e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031551 | 0.031551 | 0.031551 | 0.0 | 71.55 Neigh | 0.0078492 | 0.0078492 | 0.0078492 | 0.0 | 17.80 Comm | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003212 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 19 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 : 68863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68863 -233.96806 -233.96806 -16.423398 39.88034 23.801989 -112.95252 -233.96806 0 68900 -233.96991 -233.96991 -6.67416 -15.588647 -6.4978445 2.0640111 -233.96991 0 68902 -233.96992 -233.96992 3.3846938 -2.5150358 -3.081349 15.750466 -233.96992 0 Loop time of 0.079777 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.968057315 -233.969915524 -233.969915524 Force two-norm initial, final = 0.276833 0.0390115 Force max component initial, final = 0.248558 0.0346659 Final line search alpha, max atom move = 6.2162e-06 2.1549e-07 Iterations, force evaluations = 39 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04885 | 0.04885 | 0.04885 | 0.0 | 61.23 Neigh | 0.02284 | 0.02284 | 0.02284 | 0.0 | 28.63 Comm | 0.003104 | 0.003104 | 0.003104 | 0.0 | 3.89 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.07 Other | | 0.004913 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 52 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 : 68902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68902 -234.00143 -234.00143 -57.179055 11.659535 -7.8425842 -175.35412 -234.00143 0 68918 -234.0025 -234.0025 15.501988 16.192703 19.360415 10.952845 -234.0025 0 Loop time of 0.036154 on 1 procs for 16 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.00143307 -234.002495697 -234.002495697 Force two-norm initial, final = 0.394247 0.0656406 Force max component initial, final = 0.385824 0.0425878 Final line search alpha, max atom move = 2.31509e-06 9.85947e-08 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026485 | 0.026485 | 0.026485 | 0.0 | 73.26 Neigh | 0.0058916 | 0.0058916 | 0.0058916 | 0.0 | 16.30 Comm | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002573 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68918 -234.03503 -234.03503 -54.798799 25.838797 10.474738 -200.70993 -234.03503 0 68965 -234.03942 -234.03942 -5.5696474 -2.226205 -5.5342285 -8.9485088 -234.03942 0 Loop time of 0.077631 on 1 procs for 47 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.035032221 -234.039421821 -234.039421821 Force two-norm initial, final = 0.459158 0.0314012 Force max component initial, final = 0.441517 0.0196894 Final line search alpha, max atom move = 1.12387e-05 2.21284e-07 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050197 | 0.050197 | 0.050197 | 0.0 | 64.66 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 25.52 Comm | 0.0028017 | 0.0028017 | 0.0028017 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.004753 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 52 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68965 -234.07576 -234.07576 -89.955318 0.9085932 -18.41761 -252.35694 -234.07576 0 69000 -234.0796 -234.0796 -10.81421 -11.819192 -13.824692 -6.7987454 -234.0796 0 69029 -234.08027 -234.08027 1.6088365 2.5090599 3.6473164 -1.3298669 -234.08027 0 Loop time of 0.105611 on 1 procs for 64 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.075763047 -234.080266914 -234.080266914 Force two-norm initial, final = 0.566191 0.0184717 Force max component initial, final = 0.554987 0.00801864 Final line search alpha, max atom move = 3.05176e-05 2.44709e-07 Iterations, force evaluations = 64 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068482 | 0.068482 | 0.068482 | 0.0 | 64.84 Neigh | 0.026083 | 0.026083 | 0.026083 | 0.0 | 24.70 Comm | 0.0038824 | 0.0038824 | 0.0038824 | 0.0 | 3.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.08 Other | | 0.007054 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 69029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69029 -234.11896 -234.11896 -92.464312 -7.0087664 -9.1554497 -261.22872 -234.11896 0 69062 -234.12342 -234.12342 16.294868 12.795825 10.464638 25.62414 -234.12342 0 Loop time of 0.0612102 on 1 procs for 33 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.118961407 -234.123418263 -234.123418263 Force two-norm initial, final = 0.587429 0.0745027 Force max component initial, final = 0.574305 0.0563532 Final line search alpha, max atom move = 1.35385e-06 7.62939e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040729 | 0.040729 | 0.040729 | 0.0 | 66.54 Neigh | 0.014132 | 0.014132 | 0.014132 | 0.0 | 23.09 Comm | 0.0022328 | 0.0022328 | 0.0022328 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.004062 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 69062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69062 -234.1624 -234.1624 -82.063833 -13.792177 1.9110583 -234.31038 -234.1624 0 69100 -234.16873 -234.16873 -5.7687011 -13.07209 15.136997 -19.37101 -234.16873 0 69156 -234.17147 -234.17147 11.867342 -3.8176294 15.145421 24.274235 -234.17147 0 Loop time of 0.13412 on 1 procs for 94 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.162398314 -234.171474104 -234.171474104 Force two-norm initial, final = 0.535482 0.0665859 Force max component initial, final = 0.514941 0.0533638 Final line search alpha, max atom move = 1.42969e-06 7.62939e-08 Iterations, force evaluations = 94 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085282 | 0.085282 | 0.085282 | 0.0 | 63.59 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 26.29 Comm | 0.0050032 | 0.0050032 | 0.0050032 | 0.0 | 3.73 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.08 Other | | 0.008454 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 Neighbor list builds = 93 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69156 -234.21245 -234.21245 -90.974942 -51.394531 16.214725 -237.74502 -234.21245 0 69188 -234.21592 -234.21592 -0.93629115 -4.5945499 -3.4576333 5.2433097 -234.21592 0 Loop time of 0.0596528 on 1 procs for 32 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 = -234.21245338 -234.215920183 -234.215920183 Force two-norm initial, final = 0.548023 0.0227159 Force max component initial, final = 0.522297 0.0115227 Final line search alpha, max atom move = 1.42707e-05 1.64437e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03748 | 0.03748 | 0.03748 | 0.0 | 62.83 Neigh | 0.01603 | 0.01603 | 0.01603 | 0.0 | 26.87 Comm | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.003821 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 69188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69188 -234.25215 -234.25215 -96.943115 -74.645635 9.4738246 -225.65753 -234.25215 0 69200 -234.25418 -234.25418 5.6306517 4.9248353 8.0743022 3.8928176 -234.25418 0 69239 -234.25549 -234.25549 8.7264097 10.81929 8.8845017 6.4754374 -234.25549 0 Loop time of 0.0916462 on 1 procs for 51 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 = -234.252149319 -234.255492832 -234.255492832 Force two-norm initial, final = 0.532705 0.0357065 Force max component initial, final = 0.495606 0.0237546 Final line search alpha, max atom move = 5.30913e-06 1.26116e-07 Iterations, force evaluations = 51 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059788 | 0.059788 | 0.059788 | 0.0 | 65.24 Neigh | 0.021827 | 0.021827 | 0.021827 | 0.0 | 23.82 Comm | 0.0035005 | 0.0035005 | 0.0035005 | 0.0 | 3.82 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.08 Other | | 0.006436 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 69239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69239 -234.284 -234.284 -72.32651 -77.912724 37.034079 -176.10088 -234.284 0 69263 -234.28589 -234.28589 5.3435107 4.3465747 -3.4517451 15.135702 -234.28589 0 Loop time of 0.0613449 on 1 procs for 24 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.283996065 -234.28589438 -234.28589438 Force two-norm initial, final = 0.440459 0.0427841 Force max component initial, final = 0.386655 0.033241 Final line search alpha, max atom move = 4.59035e-06 1.52588e-07 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042065 | 0.042065 | 0.042065 | 0.0 | 68.57 Neigh | 0.012853 | 0.012853 | 0.012853 | 0.0 | 20.95 Comm | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.004273 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14842 ave 14842 max 14842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14842 Ave neighs/atom = 127.948 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 : 69263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69263 -234.30391 -234.30391 -51.083591 -92.052637 41.901963 -103.1001 -234.30391 0 69300 -234.30575 -234.30575 -6.6281091 8.6329438 -13.46813 -15.049141 -234.30575 0 69336 -234.30603 -234.30603 1.3115026 0.70045799 0.7969164 2.4371334 -234.30603 0 Loop time of 0.127539 on 1 procs for 73 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303913634 -234.3060288 -234.3060288 Force two-norm initial, final = 0.325333 0.0135836 Force max component initial, final = 0.226326 0.00535055 Final line search alpha, max atom move = 6.10352e-05 3.26572e-07 Iterations, force evaluations = 73 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080419 | 0.080419 | 0.080419 | 0.0 | 63.05 Neigh | 0.033684 | 0.033684 | 0.033684 | 0.0 | 26.41 Comm | 0.0047624 | 0.0047624 | 0.0047624 | 0.0 | 3.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.08 Other | | 0.008554 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 66 Dangerous builds = 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 : 69336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69336 -234.31322 -234.31322 -22.702571 -89.668754 66.906026 -45.344986 -234.31322 0 69341 -234.3133 -234.3133 17.314241 18.758508 21.130228 12.053988 -234.3133 0 Loop time of 0.0215621 on 1 procs for 5 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.313218041 -234.3133005 -234.3133005 Force two-norm initial, final = 0.266493 0.0729617 Force max component initial, final = 0.196816 0.046359 Final line search alpha, max atom move = 1.58176e-06 7.33286e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018088 | 0.018088 | 0.018088 | 0.0 | 83.89 Neigh | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 4.41 Comm | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.00188 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 69341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69341 -234.3105 -234.3105 28.29109 -48.991121 101.35768 32.506716 -234.3105 0 69352 -234.31063 -234.31063 3.8391063 2.0274367 2.4317073 7.058175 -234.31063 0 Loop time of 0.026577 on 1 procs for 11 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.310498913 -234.310634236 -234.310634236 Force two-norm initial, final = 0.257908 0.021815 Force max component initial, final = 0.222452 0.0154912 Final line search alpha, max atom move = 1.88741e-05 2.92384e-07 Iterations, force evaluations = 11 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020643 | 0.020643 | 0.020643 | 0.0 | 77.67 Neigh | 0.0030842 | 0.0030842 | 0.0030842 | 0.0 | 11.60 Comm | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002002 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 69352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69352 -234.30076 -234.30076 44.705353 -42.593966 93.441244 83.26878 -234.30076 0 69378 -234.30116 -234.30116 0.68159668 7.1294422 -0.17791106 -4.9067411 -234.30116 0 Loop time of 0.058027 on 1 procs for 26 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30075923 -234.301156996 -234.301156996 Force two-norm initial, final = 0.293344 0.0212416 Force max component initial, final = 0.205088 0.0156548 Final line search alpha, max atom move = 1.52588e-05 2.38874e-07 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03762 | 0.03762 | 0.03762 | 0.0 | 64.83 Neigh | 0.014265 | 0.014265 | 0.014265 | 0.0 | 24.58 Comm | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.003973 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 32 Dangerous builds = 26 All done Total wall time: 0:02:34 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.94936 4.94936 4.94936 Created orthogonal box = (0 0 0) to (6.0617 3.49972 165.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.08226 6.99945 8.57254 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 = 9.82562 ghost atom cutoff = 9.82562 binsize = 4.91281, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -233.75066 -233.75066 953.79069 -28.145036 -28.145036 2917.6621 -233.75066 0 100 -234.08573 -234.08573 58.18943 51.066665 56.500889 67.000736 -234.08573 0 200 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 201 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 Loop time of 0.262168 on 1 procs for 201 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.750655158 -234.09005809 -234.09005809 Force two-norm initial, final = 6.75041 0.0686587 Force max component initial, final = 6.40278 0.0644587 Final line search alpha, max atom move = 2.4493e-06 1.57879e-07 Iterations, force evaluations = 201 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16117 | 0.16117 | 0.16117 | 0.0 | 61.48 Neigh | 0.074531 | 0.074531 | 0.074531 | 0.0 | 28.43 Comm | 0.010214 | 0.010214 | 0.010214 | 0.0 | 3.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01622 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -234.19473 -234.19473 -232.2949 -2.4221748 -33.061709 -661.40082 -234.19473 0 257 -234.30619 -234.30619 -9.1147237 -2.0319675 -5.8761334 -19.43607 -234.30619 0 Loop time of 0.0739689 on 1 procs for 56 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194726073 -234.306193493 -234.306193493 Force two-norm initial, final = 1.52593 0.0571588 Force max component initial, final = 1.45364 0.0427681 Final line search alpha, max atom move = 2.72732e-06 1.16643e-07 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049799 | 0.049799 | 0.049799 | 0.0 | 67.32 Neigh | 0.016994 | 0.016994 | 0.016994 | 0.0 | 22.97 Comm | 0.0026348 | 0.0026348 | 0.0026348 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004541 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -234.30606 -234.30606 -8.6049168 -15.037097 7.6615904 -18.439244 -234.30606 0 300 -234.30972 -234.30972 14.375169 -15.295437 37.167254 21.25369 -234.30972 0 355 -234.3122 -234.3122 -2.3809824 -0.85051093 0.20783057 -6.5002668 -234.3122 0 Loop time of 0.126226 on 1 procs for 98 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.306058184 -234.31220376 -234.31220376 Force two-norm initial, final = 0.065226 0.0186362 Force max component initial, final = 0.0404732 0.0142681 Final line search alpha, max atom move = 3.00044e-05 4.28106e-07 Iterations, force evaluations = 98 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083129 | 0.083129 | 0.083129 | 0.0 | 65.86 Neigh | 0.030731 | 0.030731 | 0.030731 | 0.0 | 24.35 Comm | 0.0045679 | 0.0045679 | 0.0045679 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.08 Other | | 0.007679 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355 -234.31182 -234.31182 -0.95456943 -12.877483 13.860181 -3.846406 -234.31182 0 357 -234.31182 -234.31182 5.1610671 5.2742186 3.83398 6.3750028 -234.31182 0 Loop time of 0.013308 on 1 procs for 2 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.311818462 -234.31182051 -234.31182051 Force two-norm initial, final = 0.0440077 0.0232576 Force max component initial, final = 0.0304208 0.0139922 Final line search alpha, max atom move = 1.72662e-05 2.41591e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010994 | 0.010994 | 0.010994 | 0.0 | 82.61 Neigh | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 7.11 Comm | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.14 Other | | 0.0009692 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357 -234.31119 -234.31119 7.4763927 -6.0868353 17.721328 10.794685 -234.31119 0 360 -234.3112 -234.3112 2.5238646 2.8782475 3.0354806 1.6578656 -234.3112 0 Loop time of 0.021821 on 1 procs for 3 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.311194904 -234.311195503 -234.311195503 Force two-norm initial, final = 0.0490061 0.0156635 Force max component initial, final = 0.0388949 0.00666204 Final line search alpha, max atom move = 2.60685e-05 1.73669e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018559 | 0.018559 | 0.018559 | 0.0 | 85.05 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 3.29 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001904 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360 -234.31034 -234.31034 5.6730126 -7.7914198 17.26492 7.5455374 -234.31034 0 385 -234.31069 -234.31069 6.9790453 5.6851304 8.3559793 6.8960262 -234.31069 0 Loop time of 0.0378311 on 1 procs for 25 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.310343592 -234.310693915 -234.310693915 Force two-norm initial, final = 0.0466503 0.028919 Force max component initial, final = 0.0378936 0.0183391 Final line search alpha, max atom move = 1.33162e-05 2.44207e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027218 | 0.027218 | 0.027218 | 0.0 | 71.95 Neigh | 0.0068548 | 0.0068548 | 0.0068548 | 0.0 | 18.12 Comm | 0.001276 | 0.001276 | 0.001276 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002451 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -234.30965 -234.30965 10.994302 -4.1532192 22.695164 14.440962 -234.30965 0 388 -234.30965 -234.30965 15.856836 27.440346 8.254793 11.875368 -234.30965 0 Loop time of 0.01998 on 1 procs for 3 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.309647794 -234.30965013 -234.30965013 Force two-norm initial, final = 0.0606262 0.0688564 Force max component initial, final = 0.0498118 0.0602332 Final line search alpha, max atom move = 2.53328e-06 1.52588e-07 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01706 | 0.01706 | 0.01706 | 0.0 | 85.38 Neigh | 0.000664 | 0.000664 | 0.000664 | 0.0 | 3.32 Comm | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001685 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 -234.30841 -234.30841 20.689313 18.331242 22.906687 20.830012 -234.30841 0 389 -234.30841 -234.30841 20.689313 18.331242 22.906687 20.830012 -234.30841 0 Loop time of 0.0157888 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30841348 -234.30841348 -234.30841348 Force two-norm initial, final = 0.0797816 0.0797816 Force max component initial, final = 0.0502755 0.0502755 Final line search alpha, max atom move = 1.51752e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013208 | 0.013208 | 0.013208 | 0.0 | 83.65 Neigh | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 5.63 Comm | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.16 Other | | 0.001225 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 -234.307 -234.307 26.361751 9.8815493 37.786582 31.417121 -234.307 0 390 -234.307 -234.307 26.361751 9.8815493 37.786582 31.417121 -234.307 0 Loop time of 0.0128992 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.306995487 -234.306995487 -234.306995487 Force two-norm initial, final = 0.11093 0.11093 Force max component initial, final = 0.0829339 0.0829339 Final line search alpha, max atom move = 9.19937e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010933 | 0.010933 | 0.010933 | 0.0 | 84.76 Neigh | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 5.12 Comm | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.0009422 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 -234.30541 -234.30541 32.651713 1.9615517 52.793131 43.200455 -234.30541 0 394 -234.30542 -234.30542 4.1842639 5.5054591 4.8537939 2.1935386 -234.30542 0 Loop time of 0.0190279 on 1 procs for 4 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30540996 -234.305419215 -234.305419215 Force two-norm initial, final = 0.150929 0.0248479 Force max component initial, final = 0.11587 0.0120855 Final line search alpha, max atom move = 1.52588e-05 1.84411e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014992 | 0.014992 | 0.014992 | 0.0 | 78.79 Neigh | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 10.54 Comm | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001431 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394 -234.30369 -234.30369 11.17762 -1.7128656 20.000244 15.245482 -234.30369 0 395 -234.30369 -234.30369 11.17762 -1.7128656 20.000244 15.245482 -234.30369 0 Loop time of 0.014956 on 1 procs for 1 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303688573 -234.303688573 -234.303688573 Force two-norm initial, final = 0.0601732 0.0601732 Force max component initial, final = 0.0438993 0.0438993 Final line search alpha, max atom move = 1.73793e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01259 | 0.01259 | 0.01259 | 0.0 | 84.18 Neigh | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 4.70 Comm | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001239 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -234.30182 -234.30182 18.88046 -8.3844834 35.381268 29.644595 -234.30182 0 396 -234.30182 -234.30182 18.88046 -8.3844834 35.381268 29.644595 -234.30182 0 Loop time of 0.0130908 on 1 procs for 1 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301818784 -234.301818784 -234.301818784 Force two-norm initial, final = 0.107257 0.107257 Force max component initial, final = 0.0776596 0.0776596 Final line search alpha, max atom move = 9.82414e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010965 | 0.010965 | 0.010965 | 0.0 | 83.76 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 5.81 Comm | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.0009763 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 -234.29982 -234.29982 27.014532 -14.619087 50.698784 44.9639 -234.29982 0 397 -234.29982 -234.29982 27.014532 -14.619087 50.698784 44.9639 -234.29982 0 Loop time of 0.0148928 on 1 procs for 1 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.299822259 -234.299822259 -234.299822259 Force two-norm initial, final = 0.156572 0.156572 Force max component initial, final = 0.111281 0.111281 Final line search alpha, max atom move = 3.428e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012671 | 0.012671 | 0.012671 | 0.0 | 85.08 Neigh | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 4.31 Comm | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.19 Other | | 0.001136 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -234.29771 -234.29771 35.83705 -20.22553 66.182697 61.553984 -234.29771 0 400 -234.29772 -234.29772 18.775032 -31.638853 46.73115 41.232799 -234.29772 0 410 -234.29803 -234.29803 34.736996 15.549407 53.888566 34.773015 -234.29803 0 Loop time of 0.0316951 on 1 procs for 13 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297713151 -234.298030918 -234.298030918 Force two-norm initial, final = 0.208096 0.145761 Force max component initial, final = 0.145267 0.118277 Final line search alpha, max atom move = 3.22522e-07 3.8147e-08 Iterations, force evaluations = 13 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023163 | 0.023163 | 0.023163 | 0.0 | 73.08 Neigh | 0.0052772 | 0.0052772 | 0.0052772 | 0.0 | 16.65 Comm | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 3.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002079 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -234.29594 -234.29594 43.739625 10.594978 68.827807 51.796091 -234.29594 0 411 -234.29594 -234.29594 43.739625 10.594978 68.827807 51.796091 -234.29594 0 Loop time of 0.013413 on 1 procs for 1 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295935964 -234.295935964 -234.295935964 Force two-norm initial, final = 0.19128 0.19128 Force max component initial, final = 0.151073 0.151073 Final line search alpha, max atom move = 2.52507e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011378 | 0.011378 | 0.011378 | 0.0 | 84.83 Neigh | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 4.86 Comm | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.000989 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -234.29376 -234.29376 53.257186 6.0922236 83.879881 69.799455 -234.29376 0 415 -234.29376 -234.29376 34.750692 -9.2215449 63.631355 49.842266 -234.29376 0 Loop time of 0.023912 on 1 procs for 4 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 = -234.29375749 -234.293759626 -234.293759626 Force two-norm initial, final = 0.240869 0.179877 Force max component initial, final = 0.184112 0.13967 Final line search alpha, max atom move = 2.73122e-07 3.8147e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018676 | 0.018676 | 0.018676 | 0.0 | 78.10 Neigh | 0.0026293 | 0.0026293 | 0.0026293 | 0.0 | 11.00 Comm | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001811 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415 -234.29151 -234.29151 44.716078 -13.288351 78.666213 68.770374 -234.29151 0 458 -234.29222 -234.29222 11.6595 14.223289 2.7887073 17.966505 -234.29222 0 Loop time of 0.0700111 on 1 procs for 43 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.291509672 -234.292223515 -234.292223515 Force two-norm initial, final = 0.232926 0.0594445 Force max component initial, final = 0.172675 0.039437 Final line search alpha, max atom move = 1.93458e-06 7.62939e-08 Iterations, force evaluations = 43 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04523 | 0.04523 | 0.04523 | 0.0 | 64.60 Neigh | 0.017538 | 0.017538 | 0.017538 | 0.0 | 25.05 Comm | 0.002615 | 0.002615 | 0.002615 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.10 Other | | 0.004558 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 48 Dangerous builds = 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 : 458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458 -234.29015 -234.29015 21.60979 10.942097 16.96629 36.920982 -234.29015 0 460 -234.29015 -234.29015 7.0491502 -2.122623 3.1966739 20.0734 -234.29015 0 Loop time of 0.0158441 on 1 procs for 2 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.290147229 -234.290147457 -234.290147457 Force two-norm initial, final = 0.0962009 0.05228 Force max component initial, final = 0.0810491 0.0440658 Final line search alpha, max atom move = 3.46273e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012865 | 0.012865 | 0.012865 | 0.0 | 81.20 Neigh | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 8.59 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001137 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 -234.28803 -234.28803 17.283597 -5.0488958 17.263705 39.635983 -234.28803 0 461 -234.28803 -234.28803 17.283597 -5.0488958 17.263705 39.635983 -234.28803 0 Loop time of 0.0140719 on 1 procs for 1 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288027176 -234.288027176 -234.288027176 Force two-norm initial, final = 0.0987738 0.0987738 Force max component initial, final = 0.0870119 0.0870119 Final line search alpha, max atom move = 8.76822e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011924 | 0.011924 | 0.011924 | 0.0 | 84.74 Neigh | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 4.59 Comm | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001091 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461 -234.28587 -234.28587 27.823928 -7.6824036 31.276783 59.877406 -234.28587 0 471 -234.28606 -234.28606 -6.5264584 0.96585162 -10.847648 -9.6975791 -234.28606 0 Loop time of 0.0298009 on 1 procs for 10 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.285869734 -234.286058502 -234.286058502 Force two-norm initial, final = 0.151568 0.0342153 Force max component initial, final = 0.131447 0.0238137 Final line search alpha, max atom move = 1.13079e-05 2.69282e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020973 | 0.020973 | 0.020973 | 0.0 | 70.38 Neigh | 0.0055778 | 0.0055778 | 0.0055778 | 0.0 | 18.72 Comm | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.00215 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471 -234.28392 -234.28392 4.1664851 -1.3272026 2.8962867 10.930371 -234.28392 0 474 -234.28392 -234.28392 1.241386 -3.3192756 0.28993516 6.7534983 -234.28392 0 Loop time of 0.019177 on 1 procs for 3 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.283916761 -234.283916954 -234.283916954 Force two-norm initial, final = 0.028705 0.0217312 Force max component initial, final = 0.023997 0.0148269 Final line search alpha, max atom move = 2.05825e-05 3.05176e-07 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015157 | 0.015157 | 0.015157 | 0.0 | 79.04 Neigh | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 10.36 Comm | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001426 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474 -234.28176 -234.28176 12.181195 -5.2761683 13.87879 27.940964 -234.28176 0 475 -234.28176 -234.28176 12.181195 -5.2761683 13.87879 27.940964 -234.28176 0 Loop time of 0.0155349 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281755084 -234.281755084 -234.281755084 Force two-norm initial, final = 0.0725226 0.0725226 Force max component initial, final = 0.0613432 0.0613432 Final line search alpha, max atom move = 1.24372e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012663 | 0.012663 | 0.012663 | 0.0 | 81.51 Neigh | 0.001008 | 0.001008 | 0.001008 | 0.0 | 6.49 Comm | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.14 Other | | 0.001399 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475 -234.27958 -234.27958 23.18559 -7.0235539 27.157365 49.42296 -234.27958 0 500 -234.27982 -234.27982 19.37469 26.685593 10.342353 21.096124 -234.27982 0 508 -234.27988 -234.27988 4.963476 10.594659 0.66160661 3.6341622 -234.27988 0 Loop time of 0.0558889 on 1 procs for 33 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 = -234.279579536 -234.279879901 -234.279879901 Force two-norm initial, final = 0.128153 0.0260882 Force max component initial, final = 0.108506 0.0232636 Final line search alpha, max atom move = 1.24204e-05 2.88944e-07 Iterations, force evaluations = 33 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039053 | 0.039053 | 0.039053 | 0.0 | 69.88 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 19.64 Comm | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 3.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.09 Other | | 0.003861 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508 -234.27779 -234.27779 16.023095 9.3268287 13.528705 25.213752 -234.27779 0 531 -234.27788 -234.27788 2.5059181 -4.12816 6.1739287 5.4719857 -234.27788 0 Loop time of 0.0412631 on 1 procs for 23 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.277791788 -234.277881282 -234.277881282 Force two-norm initial, final = 0.0676225 0.0230374 Force max component initial, final = 0.0553582 0.0135559 Final line search alpha, max atom move = 2.25124e-05 3.05176e-07 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028564 | 0.028564 | 0.028564 | 0.0 | 69.22 Neigh | 0.0084445 | 0.0084445 | 0.0084445 | 0.0 | 20.47 Comm | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002765 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531 -234.27582 -234.27582 13.665459 -5.1070991 18.723823 27.379655 -234.27582 0 532 -234.27582 -234.27582 13.665459 -5.1070991 18.723823 27.379655 -234.27582 0 Loop time of 0.015362 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275820652 -234.275820652 -234.275820652 Force two-norm initial, final = 0.0759471 0.0759471 Force max component initial, final = 0.0601154 0.0601154 Final line search alpha, max atom move = 1.26913e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012984 | 0.012984 | 0.012984 | 0.0 | 84.52 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 4.28 Comm | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.13 Other | | 0.001216 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532 -234.27377 -234.27377 24.888144 -5.7593347 30.990822 49.432946 -234.27377 0 568 -234.274 -234.274 4.7183351 4.7918419 3.8277996 5.5353639 -234.274 0 Loop time of 0.0658379 on 1 procs for 36 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273766993 -234.274003752 -234.274003752 Force two-norm initial, final = 0.131604 0.0204061 Force max component initial, final = 0.108536 0.012153 Final line search alpha, max atom move = 1.69517e-05 2.06014e-07 Iterations, force evaluations = 36 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043201 | 0.043201 | 0.043201 | 0.0 | 65.62 Neigh | 0.015584 | 0.015584 | 0.015584 | 0.0 | 23.67 Comm | 0.0024564 | 0.0024564 | 0.0024564 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.10 Other | | 0.004529 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 38 Dangerous builds = 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 : 568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568 -234.27205 -234.27205 15.909504 4.5567914 15.635202 27.536517 -234.27205 0 569 -234.27205 -234.27205 15.909504 4.5567914 15.635202 27.536517 -234.27205 0 Loop time of 0.01559 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.272054372 -234.272054372 -234.272054372 Force two-norm initial, final = 0.072055 0.072055 Force max component initial, final = 0.0604627 0.0604627 Final line search alpha, max atom move = 1.26184e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012841 | 0.012841 | 0.012841 | 0.0 | 82.36 Neigh | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 6.52 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001243 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569 -234.27012 -234.27012 27.236674 4.6655659 27.159207 49.885248 -234.27012 0 600 -234.27049 -234.27049 -3.8070119 0.328178 4.1150776 -15.864291 -234.27049 0 611 -234.27055 -234.27055 -2.2782545 -0.96860342 -0.93050064 -4.9356594 -234.27055 0 Loop time of 0.0608571 on 1 procs for 42 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.270123716 -234.270551253 -234.270551253 Force two-norm initial, final = 0.127595 0.0143887 Force max component initial, final = 0.109534 0.010837 Final line search alpha, max atom move = 6.10352e-05 6.61436e-07 Iterations, force evaluations = 42 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03932 | 0.03932 | 0.03932 | 0.0 | 64.61 Neigh | 0.015342 | 0.015342 | 0.015342 | 0.0 | 25.21 Comm | 0.0023286 | 0.0023286 | 0.0023286 | 0.0 | 3.83 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.003796 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611 -234.26878 -234.26878 8.818823 -0.4282675 10.003388 16.881349 -234.26878 0 612 -234.26878 -234.26878 8.818823 -0.4282675 10.003388 16.881349 -234.26878 0 Loop time of 0.0143969 on 1 procs for 1 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.268784412 -234.268784412 -234.268784412 Force two-norm initial, final = 0.0446522 0.0446522 Force max component initial, final = 0.0370695 0.0370695 Final line search alpha, max atom move = 4.11627e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011861 | 0.011861 | 0.011861 | 0.0 | 82.38 Neigh | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 6.92 Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001106 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612 -234.26705 -234.26705 19.93366 0.47020971 20.543757 38.787012 -234.26705 0 644 -234.26718 -234.26718 0.71766491 3.2858398 0.44847188 -1.581317 -234.26718 0 Loop time of 0.0523949 on 1 procs for 32 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267045921 -234.267178479 -234.267178479 Force two-norm initial, final = 0.0982981 0.0133955 Force max component initial, final = 0.0851718 0.00721607 Final line search alpha, max atom move = 6.10352e-05 4.40434e-07 Iterations, force evaluations = 32 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038121 | 0.038121 | 0.038121 | 0.0 | 72.76 Neigh | 0.0087793 | 0.0087793 | 0.0087793 | 0.0 | 16.76 Comm | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.003645 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644 -234.26552 -234.26552 11.755904 4.5149181 10.605319 20.147476 -234.26552 0 645 -234.26552 -234.26552 11.755904 4.5149181 10.605319 20.147476 -234.26552 0 Loop time of 0.016114 on 1 procs for 1 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265517809 -234.265517809 -234.265517809 Force two-norm initial, final = 0.0539465 0.0539465 Force max component initial, final = 0.0442435 0.0442435 Final line search alpha, max atom move = 3.44882e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013377 | 0.013377 | 0.013377 | 0.0 | 83.01 Neigh | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 5.70 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.13 Other | | 0.001348 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645 -234.26389 -234.26389 22.877184 6.1827021 20.465226 41.983623 -234.26389 0 647 -234.26389 -234.26389 2.4798458 -11.225767 0.83189588 17.833408 -234.26389 0 Loop time of 0.0152791 on 1 procs for 2 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263893597 -234.263894599 -234.263894599 Force two-norm initial, final = 0.106736 0.0532136 Force max component initial, final = 0.0921953 0.0391625 Final line search alpha, max atom move = 3.89627e-06 1.52588e-07 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012361 | 0.012361 | 0.012361 | 0.0 | 80.90 Neigh | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 8.84 Comm | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001094 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647 -234.26231 -234.26231 13.561417 -9.3336348 10.311958 39.705927 -234.26231 0 648 -234.26231 -234.26231 13.561417 -9.3336348 10.311958 39.705927 -234.26231 0 Loop time of 0.014102 on 1 procs for 1 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262311733 -234.262311733 -234.262311733 Force two-norm initial, final = 0.0988598 0.0988598 Force max component initial, final = 0.0871975 0.0871975 Final line search alpha, max atom move = 8.74956e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011563 | 0.011563 | 0.011563 | 0.0 | 82.00 Neigh | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 6.77 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.00102 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648 -234.26077 -234.26077 24.435289 -7.1186815 19.365877 61.058671 -234.26077 0 650 -234.26077 -234.26077 11.653985 -16.563153 7.5021184 44.022988 -234.26077 0 Loop time of 0.021312 on 1 procs for 2 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260772786 -234.260772848 -234.260772848 Force two-norm initial, final = 0.148247 0.113499 Force max component initial, final = 0.13409 0.0966786 Final line search alpha, max atom move = 7.8915e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017491 | 0.017491 | 0.017491 | 0.0 | 82.07 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 6.18 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001824 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650 -234.25928 -234.25928 22.369743 -14.122213 16.133092 65.098349 -234.25928 0 651 -234.25928 -234.25928 22.369743 -14.122213 16.133092 65.098349 -234.25928 0 Loop time of 0.017097 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.259283072 -234.259283072 -234.259283072 Force two-norm initial, final = 0.159533 0.159533 Force max component initial, final = 0.142965 0.142965 Final line search alpha, max atom move = 2.66826e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014368 | 0.014368 | 0.014368 | 0.0 | 84.04 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 4.77 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001414 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651 -234.25784 -234.25784 33.105456 -11.308667 24.456142 86.168892 -234.25784 0 674 -234.25861 -234.25861 25.581927 -10.555168 38.189005 49.111942 -234.25861 0 Loop time of 0.0484009 on 1 procs for 23 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257844803 -234.258609768 -234.258609768 Force two-norm initial, final = 0.207655 0.139264 Force max component initial, final = 0.189239 0.107849 Final line search alpha, max atom move = 3.46505e-07 3.73702e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031418 | 0.031418 | 0.031418 | 0.0 | 64.91 Neigh | 0.011938 | 0.011938 | 0.011938 | 0.0 | 24.67 Comm | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003157 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674 -234.25743 -234.25743 35.679111 -7.4786176 45.668486 68.847465 -234.25743 0 677 -234.25743 -234.25743 24.297131 -16.0461 33.993235 54.944257 -234.25743 0 Loop time of 0.0214181 on 1 procs for 3 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257428633 -234.25742933 -234.25742933 Force two-norm initial, final = 0.182714 0.146866 Force max component initial, final = 0.151203 0.12067 Final line search alpha, max atom move = 3.16126e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01708 | 0.01708 | 0.01708 | 0.0 | 79.75 Neigh | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 9.34 Comm | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001664 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677 -234.2563 -234.2563 34.14647 -12.821145 41.056887 74.203667 -234.2563 0 678 -234.2563 -234.2563 34.14647 -12.821145 41.056887 74.203667 -234.2563 0 Loop time of 0.016747 on 1 procs for 1 steps with 116 atoms 119.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256302486 -234.256302486 -234.256302486 Force two-norm initial, final = 0.189234 0.189234 Force max component initial, final = 0.162971 0.162971 Final line search alpha, max atom move = 2.34073e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013942 | 0.013942 | 0.013942 | 0.0 | 83.25 Neigh | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 5.86 Comm | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001318 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678 -234.25523 -234.25523 43.789024 -9.4482903 47.762087 93.053275 -234.25523 0 688 -234.2554 -234.2554 13.136154 16.485034 11.839057 11.084371 -234.2554 0 Loop time of 0.026794 on 1 procs for 10 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255232084 -234.255403923 -234.255403923 Force two-norm initial, final = 0.231906 0.0534574 Force max component initial, final = 0.204369 0.0362142 Final line search alpha, max atom move = 4.21349e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01901 | 0.01901 | 0.01901 | 0.0 | 70.95 Neigh | 0.005039 | 0.005039 | 0.005039 | 0.0 | 18.81 Comm | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.001854 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688 -234.25448 -234.25448 22.308604 19.984249 17.979063 28.962502 -234.25448 0 689 -234.25448 -234.25448 22.308604 19.984249 17.979063 28.962502 -234.25448 0 Loop time of 0.0140729 on 1 procs for 1 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254477136 -234.254477136 -234.254477136 Force two-norm initial, final = 0.0881369 0.0881369 Force max component initial, final = 0.0636141 0.0636141 Final line search alpha, max atom move = 1.19932e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011781 | 0.011781 | 0.011781 | 0.0 | 83.71 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 5.81 Comm | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.13 Other | | 0.001064 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689 -234.25361 -234.25361 31.066158 23.466853 23.638563 46.093058 -234.25361 0 700 -234.25381 -234.25381 -46.772952 -27.827036 -54.175517 -58.316302 -234.25381 0 713 -234.25391 -234.25391 5.8649375 8.1034887 6.548573 2.9427507 -234.25391 0 Loop time of 0.0436361 on 1 procs for 24 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253608191 -234.253907935 -234.253907935 Force two-norm initial, final = 0.126079 0.0268924 Force max component initial, final = 0.10124 0.0177997 Final line search alpha, max atom move = 1.50145e-05 2.67253e-07 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031056 | 0.031056 | 0.031056 | 0.0 | 71.17 Neigh | 0.0080833 | 0.0080833 | 0.0080833 | 0.0 | 18.52 Comm | 0.001467 | 0.001467 | 0.001467 | 0.0 | 3.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.002973 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 23 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 : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713 -234.25315 -234.25315 14.100961 11.555855 11.749631 18.997396 -234.25315 0 714 -234.25315 -234.25315 14.100961 11.555855 11.749631 18.997396 -234.25315 0 Loop time of 0.0131931 on 1 procs for 1 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253153747 -234.253153747 -234.253153747 Force two-norm initial, final = 0.0572158 0.0572158 Force max component initial, final = 0.041729 0.041729 Final line search alpha, max atom move = 3.65664e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011022 | 0.011022 | 0.011022 | 0.0 | 83.54 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 5.92 Comm | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.11 Other | | 0.0009971 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714 -234.25246 -234.25246 22.035941 15.071479 16.5355 34.500842 -234.25246 0 715 -234.25246 -234.25246 22.035941 15.071479 16.5355 34.500842 -234.25246 0 Loop time of 0.018116 on 1 procs for 1 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252459395 -234.252459395 -234.252459395 Force two-norm initial, final = 0.0922878 0.0922878 Force max component initial, final = 0.0757833 0.0757833 Final line search alpha, max atom move = 1.00674e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01504 | 0.01504 | 0.01504 | 0.0 | 83.02 Neigh | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 5.36 Comm | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001561 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715 -234.25183 -234.25183 29.396038 18.436652 20.864044 48.887419 -234.25183 0 750 -234.25237 -234.25237 -2.3410638 0.60329323 -1.2755205 -6.350964 -234.25237 0 Loop time of 0.054976 on 1 procs for 35 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251828052 -234.252370012 -234.252370012 Force two-norm initial, final = 0.125784 0.0169752 Force max component initial, final = 0.107384 0.01395 Final line search alpha, max atom move = 3.05176e-05 4.25719e-07 Iterations, force evaluations = 35 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037036 | 0.037036 | 0.037036 | 0.0 | 67.37 Neigh | 0.012426 | 0.012426 | 0.012426 | 0.0 | 22.60 Comm | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003543 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750 -234.25188 -234.25188 4.3534695 3.8019472 2.535592 6.7228693 -234.25188 0 752 -234.25189 -234.25189 -2.3526372 -2.6642277 -3.6268641 -0.76681987 -234.25189 0 Loop time of 0.0140181 on 1 procs for 2 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251884978 -234.251885081 -234.251885081 Force two-norm initial, final = 0.0203831 0.0140372 Force max component initial, final = 0.0147683 0.00796735 Final line search alpha, max atom move = 6.10352e-05 4.86288e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010793 | 0.010793 | 0.010793 | 0.0 | 76.99 Neigh | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 13.02 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.12 Other | | 0.000942 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752 -234.25146 -234.25146 3.8527311 0.34453169 -0.24097783 11.454639 -234.25146 0 753 -234.25146 -234.25146 3.8527311 0.34453169 -0.24097783 11.454639 -234.25146 0 Loop time of 0.0114551 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251459634 -234.251459634 -234.251459634 Force two-norm initial, final = 0.0280011 0.0280011 Force max component initial, final = 0.0251632 0.0251632 Final line search alpha, max atom move = 1.21279e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009676 | 0.009676 | 0.009676 | 0.0 | 84.47 Neigh | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 5.70 Comm | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.13 Other | | 0.0007882 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753 -234.25109 -234.25109 9.3221986 2.9821214 2.6478268 22.336648 -234.25109 0 754 -234.25109 -234.25109 9.3221986 2.9821214 2.6478268 22.336648 -234.25109 0 Loop time of 0.0120449 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251094786 -234.251094786 -234.251094786 Force two-norm initial, final = 0.0520892 0.0520892 Force max component initial, final = 0.0490684 0.0490684 Final line search alpha, max atom move = 3.1097e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010217 | 0.010217 | 0.010217 | 0.0 | 84.83 Neigh | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 5.30 Comm | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.11 Other | | 0.0008421 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754 -234.25079 -234.25079 14.246444 5.3648084 5.1131494 32.261375 -234.25079 0 755 -234.25079 -234.25079 14.246444 5.3648084 5.1131494 32.261375 -234.25079 0 Loop time of 0.0119979 on 1 procs for 1 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 = -234.250791842 -234.250791842 -234.250791842 Force two-norm initial, final = 0.074894 0.074894 Force max component initial, final = 0.0708707 0.0708707 Final line search alpha, max atom move = 2.15305e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010118 | 0.010118 | 0.010118 | 0.0 | 84.33 Neigh | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 5.42 Comm | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.09 Other | | 0.0008876 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755 -234.25055 -234.25055 18.442726 7.3450984 7.0839485 40.899132 -234.25055 0 756 -234.25055 -234.25055 18.442726 7.3450984 7.0839485 40.899132 -234.25055 0 Loop time of 0.014163 on 1 procs for 1 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250551787 -234.250551787 -234.250551787 Force two-norm initial, final = 0.0948077 0.0948077 Force max component initial, final = 0.0898458 0.0898458 Final line search alpha, max atom move = 8.49165e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012008 | 0.012008 | 0.012008 | 0.0 | 84.79 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 4.77 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001075 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756 -234.25038 -234.25038 21.938827 8.9341202 8.6325458 48.249816 -234.25038 0 757 -234.25038 -234.25038 21.938827 8.9341202 8.6325458 48.249816 -234.25038 0 Loop time of 0.0135419 on 1 procs for 1 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250375633 -234.250375633 -234.250375633 Force two-norm initial, final = 0.111693 0.111693 Force max component initial, final = 0.105994 0.105994 Final line search alpha, max atom move = 7.19798e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011179 | 0.011179 | 0.011179 | 0.0 | 82.55 Neigh | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 7.22 Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.08 Other | | 0.0009837 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757 -234.25026 -234.25026 24.800662 10.19541 9.7123672 54.49421 -234.25026 0 782 -234.25041 -234.25041 1.3634706 1.6186571 2.867882 -0.3961274 -234.25041 0 Loop time of 0.046133 on 1 procs for 25 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25026374 -234.250414536 -234.250414536 Force two-norm initial, final = 0.125894 0.0126329 Force max component initial, final = 0.119711 0.00630083 Final line search alpha, max atom move = 6.10352e-05 3.84572e-07 Iterations, force evaluations = 25 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031191 | 0.031191 | 0.031191 | 0.0 | 67.61 Neigh | 0.010189 | 0.010189 | 0.010189 | 0.0 | 22.09 Comm | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.10 Other | | 0.003072 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782 -234.25038 -234.25038 3.4680482 2.4495175 3.4969568 4.4576703 -234.25038 0 783 -234.25038 -234.25038 3.4680482 2.4495175 3.4969568 4.4576703 -234.25038 0 Loop time of 0.0124619 on 1 procs for 1 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250377513 -234.250377513 -234.250377513 Force two-norm initial, final = 0.0169841 0.0169841 Force max component initial, final = 0.00979303 0.00979303 Final line search alpha, max atom move = 3.05176e-05 2.98859e-07 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010469 | 0.010469 | 0.010469 | 0.0 | 84.01 Neigh | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 5.41 Comm | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.11 Other | | 0.0009418 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783 -234.2504 -234.2504 4.7657472 2.7200189 3.6296831 7.9475396 -234.2504 0 784 -234.2504 -234.2504 4.7657472 2.7200189 3.6296831 7.9475396 -234.2504 0 Loop time of 0.0123858 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250399796 -234.250399796 -234.250399796 Force two-norm initial, final = 0.0226714 0.0226714 Force max component initial, final = 0.0174599 0.0174599 Final line search alpha, max atom move = 1.74787e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010448 | 0.010448 | 0.010448 | 0.0 | 84.35 Neigh | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 5.25 Comm | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.11 Other | | 0.0009344 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784 -234.25048 -234.25048 5.3507104 2.658932 3.3248777 10.068322 -234.25048 0 785 -234.25048 -234.25048 5.3507104 2.658932 3.3248777 10.068322 -234.25048 0 Loop time of 0.0123839 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250480511 -234.250480511 -234.250480511 Force two-norm initial, final = 0.0263979 0.0263979 Force max component initial, final = 0.022119 0.022119 Final line search alpha, max atom move = 1.3797e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010443 | 0.010443 | 0.010443 | 0.0 | 84.33 Neigh | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 5.15 Comm | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.13 Other | | 0.0009348 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785 -234.25062 -234.25062 5.2388574 2.1337693 2.5527995 11.030003 -234.25062 0 786 -234.25062 -234.25062 5.2388574 2.1337693 2.5527995 11.030003 -234.25062 0 Loop time of 0.0111191 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250620084 -234.250620084 -234.250620084 Force two-norm initial, final = 0.0278964 0.0278964 Force max component initial, final = 0.0242317 0.0242317 Final line search alpha, max atom move = 1.25941e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0093114 | 0.0093114 | 0.0093114 | 0.0 | 83.74 Neigh | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 6.24 Comm | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.12 Other | | 0.0007994 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786 -234.25082 -234.25082 4.4386905 1.2345841 1.3868613 10.694626 -234.25082 0 787 -234.25082 -234.25082 4.4386905 1.2345841 1.3868613 10.694626 -234.25082 0 Loop time of 0.011544 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250817457 -234.250817457 -234.250817457 Force two-norm initial, final = 0.0270888 0.0270888 Force max component initial, final = 0.023495 0.023495 Final line search alpha, max atom move = 1.2989e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 84.08 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 5.94 Comm | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.12 Other | | 0.0008159 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787 -234.25107 -234.25107 2.9465846 -0.049000577 -0.28828278 9.1770371 -234.25107 0 788 -234.25107 -234.25107 2.9465846 -0.049000577 -0.28828278 9.1770371 -234.25107 0 Loop time of 0.011719 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251072309 -234.251072309 -234.251072309 Force two-norm initial, final = 0.0248047 0.0248047 Force max component initial, final = 0.020161 0.020161 Final line search alpha, max atom move = 1.5137e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099509 | 0.0099509 | 0.0099509 | 0.0 | 84.91 Neigh | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 5.60 Comm | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.12 Other | | 0.0007858 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788 -234.25138 -234.25138 0.75987814 -1.725882 -2.3822834 6.3877997 -234.25138 0 795 -234.25142 -234.25142 0.22537705 -2.0638139 -0.4295334 3.1694785 -234.25142 0 Loop time of 0.019733 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251383759 -234.251423089 -234.251423089 Force two-norm initial, final = 0.0226598 0.0119977 Force max component initial, final = 0.0140333 0.00696293 Final line search alpha, max atom move = 6.10352e-05 4.24983e-07 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015182 | 0.015182 | 0.015182 | 0.0 | 76.94 Neigh | 0.002651 | 0.002651 | 0.002651 | 0.0 | 13.43 Comm | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001283 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795 -234.2518 -234.2518 -2.6233508 -4.025154 -3.0362887 -0.80860956 -234.2518 0 797 -234.2518 -234.2518 1.7268951 0.82066853 1.512714 2.8473027 -234.2518 0 Loop time of 0.013381 on 1 procs for 2 steps with 116 atoms 119.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251804863 -234.251804917 -234.251804917 Force two-norm initial, final = 0.0135108 0.0104908 Force max component initial, final = 0.00884282 0.00625516 Final line search alpha, max atom move = 6.10352e-05 3.81785e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011987 | 0.011987 | 0.011987 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.13 Other | | 0.001045 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797 -234.25224 -234.25224 -1.6833723 -1.3626772 -1.5028565 -2.1845833 -234.25224 0 800 -234.25226 -234.25226 37.195671 21.609245 29.630379 60.347388 -234.25226 0 816 -234.25232 -234.25232 2.065262 -9.1553623 7.010374 8.3407744 -234.25232 0 Loop time of 0.037456 on 1 procs for 19 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252243478 -234.252319267 -234.252319267 Force two-norm initial, final = 0.0103874 0.0323721 Force max component initial, final = 0.00479924 0.0201121 Final line search alpha, max atom move = 7.58685e-06 1.52588e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027826 | 0.027826 | 0.027826 | 0.0 | 74.29 Neigh | 0.0057316 | 0.0057316 | 0.0057316 | 0.0 | 15.30 Comm | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 3.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.002631 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816 -234.25282 -234.25282 -1.8265104 -11.462485 3.5681968 2.4147574 -234.25282 0 817 -234.25282 -234.25282 -1.8265104 -11.462485 3.5681968 2.4147574 -234.25282 0 Loop time of 0.0155959 on 1 procs for 1 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252819289 -234.252819289 -234.252819289 Force two-norm initial, final = 0.0282986 0.0282986 Force max component initial, final = 0.0251813 0.0251813 Final line search alpha, max atom move = 1.21191e-05 3.05176e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013886 | 0.013886 | 0.013886 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001305 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817 -234.25337 -234.25337 -6.3519003 -14.02776 -0.35817721 -4.6697632 -234.25337 0 819 -234.25337 -234.25337 4.4763282 -0.8742087 8.8821054 5.421088 -234.25337 0 Loop time of 0.0176029 on 1 procs for 2 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253372972 -234.253373328 -234.253373328 Force two-norm initial, final = 0.0344005 0.025579 Force max component initial, final = 0.0308169 0.0195122 Final line search alpha, max atom move = 1.59693e-05 3.11596e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01547 | 0.01547 | 0.01547 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.14 Other | | 0.001647 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819 -234.25398 -234.25398 -0.38487808 -3.3874782 4.5995063 -2.3666623 -234.25398 0 821 -234.25398 -234.25398 4.4946495 7.1959281 -1.679327 7.9673473 -234.25398 0 Loop time of 0.0184228 on 1 procs for 2 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253981995 -234.25398287 -234.25398287 Force two-norm initial, final = 0.0204276 0.0282668 Force max component initial, final = 0.0101042 0.0175028 Final line search alpha, max atom move = 9.52463e-06 1.66708e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016185 | 0.016185 | 0.016185 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001648 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821 -234.25464 -234.25464 -0.89897384 4.4741523 -6.4194664 -0.75160748 -234.25464 0 823 -234.25465 -234.25465 8.6843676 4.368916 13.004795 8.679392 -234.25465 0 Loop time of 0.0154932 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254643937 -234.254647309 -234.254647309 Force two-norm initial, final = 0.0264442 0.0407455 Force max component initial, final = 0.0141021 0.0285694 Final line search alpha, max atom move = 4.74416e-06 1.35538e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013674 | 0.013674 | 0.013674 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001382 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823 -234.25536 -234.25536 2.9915393 1.8127379 7.8858922 -0.72401206 -234.25536 0 824 -234.25536 -234.25536 2.9915393 1.8127379 7.8858922 -0.72401206 -234.25536 0 Loop time of 0.0124912 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255360026 -234.255360026 -234.255360026 Force two-norm initial, final = 0.0308288 0.0308288 Force max component initial, final = 0.0173231 0.0173231 Final line search alpha, max atom move = 8.80834e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011156 | 0.011156 | 0.011156 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.09 Other | | 0.00101 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 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 : 824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824 -234.25612 -234.25612 -3.1420548 -0.74174453 2.2834292 -10.967849 -234.25612 0 834 -234.25627 -234.25627 4.4111103 4.5641804 5.2521572 3.4169933 -234.25627 0 Loop time of 0.0282049 on 1 procs for 10 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256121643 -234.25626897 -234.25626897 Force two-norm initial, final = 0.0396707 0.0194837 Force max component initial, final = 0.0240933 0.0115369 Final line search alpha, max atom move = 1.64859e-05 1.90196e-07 Iterations, force evaluations = 10 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017855 | 0.017855 | 0.017855 | 0.0 | 63.30 Neigh | 0.0073712 | 0.0073712 | 0.0073712 | 0.0 | 26.13 Comm | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.001863 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834 -234.25713 -234.25713 -2.0671039 2.1068796 -0.81390878 -7.4942824 -234.25713 0 845 -234.25718 -234.25718 -1.6804408 -0.75040548 -0.80160292 -3.4893139 -234.25718 0 Loop time of 0.023417 on 1 procs for 11 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257133396 -234.257179528 -234.257179528 Force two-norm initial, final = 0.0214912 0.0106839 Force max component initial, final = 0.0164625 0.00766494 Final line search alpha, max atom move = 6.10352e-05 4.67831e-07 Iterations, force evaluations = 11 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016486 | 0.016486 | 0.016486 | 0.0 | 70.40 Neigh | 0.0046804 | 0.0046804 | 0.0046804 | 0.0 | 19.99 Comm | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001431 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845 -234.25812 -234.25812 -8.4953476 -3.0695923 -7.3331378 -15.083313 -234.25812 0 858 -234.25817 -234.25817 2.1814386 0.50018568 -1.5153936 7.5595238 -234.25817 0 Loop time of 0.0278919 on 1 procs for 13 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 = -234.258120006 -234.25816712 -234.25816712 Force two-norm initial, final = 0.0385339 0.0179825 Force max component initial, final = 0.033133 0.0166061 Final line search alpha, max atom move = 3.05176e-05 5.06778e-07 Iterations, force evaluations = 13 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020622 | 0.020622 | 0.020622 | 0.0 | 73.94 Neigh | 0.0043986 | 0.0043986 | 0.0043986 | 0.0 | 15.77 Comm | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001936 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 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 : 858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858 -234.25917 -234.25917 -4.8556894 -1.5964017 -8.4643091 -4.5063574 -234.25917 0 865 -234.25919 -234.25919 -0.04402475 -9.700794 9.9624722 -0.39375248 -234.25919 0 Loop time of 0.0174229 on 1 procs for 7 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.259172301 -234.259194337 -234.259194337 Force two-norm initial, final = 0.0239391 0.0311322 Force max component initial, final = 0.0185928 0.0218846 Final line search alpha, max atom move = 6.97238e-06 1.52588e-07 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01561 | 0.01561 | 0.01561 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001356 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865 -234.26027 -234.26027 -7.355979 -11.584222 2.5813651 -13.06508 -234.26027 0 871 -234.26027 -234.26027 5.8074181 5.6694537 7.2722595 4.480541 -234.26027 0 Loop time of 0.016495 on 1 procs for 6 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260269471 -234.260271661 -234.260271661 Force two-norm initial, final = 0.0395987 0.0238862 Force max component initial, final = 0.0286985 0.0159732 Final line search alpha, max atom move = 1.40905e-05 2.2507e-07 Iterations, force evaluations = 6 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014113 | 0.014113 | 0.014113 | 0.0 | 85.56 Neigh | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 4.21 Comm | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001174 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871 -234.26139 -234.26139 -1.6124858 4.0986325 -0.42530719 -8.5107828 -234.26139 0 873 -234.26139 -234.26139 6.1533884 6.1569647 5.5230779 6.7801226 -234.26139 0 Loop time of 0.0119441 on 1 procs for 2 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261391916 -234.261393803 -234.261393803 Force two-norm initial, final = 0.0251616 0.0274117 Force max component initial, final = 0.0186941 0.0148928 Final line search alpha, max atom move = 1.28526e-05 1.91412e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010077 | 0.010077 | 0.010077 | 0.0 | 84.37 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 5.66 Comm | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.12 Other | | 0.0008409 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873 -234.26256 -234.26256 -1.5482506 4.7565181 -2.6821928 -6.7190773 -234.26256 0 883 -234.26264 -234.26264 5.7685362 6.9741536 2.0812567 8.2501982 -234.26264 0 Loop time of 0.0254049 on 1 procs for 10 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262556166 -234.262640279 -234.262640279 Force two-norm initial, final = 0.0286053 0.0256669 Force max component initial, final = 0.0147583 0.0181215 Final line search alpha, max atom move = 1.2239e-05 2.2179e-07 Iterations, force evaluations = 10 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019099 | 0.019099 | 0.019099 | 0.0 | 75.18 Neigh | 0.0035582 | 0.0035582 | 0.0035582 | 0.0 | 14.01 Comm | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001867 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883 -234.2639 -234.2639 -2.0750191 5.9189771 -6.5455334 -5.5985008 -234.2639 0 887 -234.2639 -234.2639 1.8294827 -6.6861516 7.9869325 4.1876672 -234.2639 0 Loop time of 0.020746 on 1 procs for 4 steps with 116 atoms 115.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26389829 -234.263900833 -234.263900833 Force two-norm initial, final = 0.0254465 0.0268898 Force max component initial, final = 0.0143768 0.0175435 Final line search alpha, max atom move = 1.52588e-05 2.67693e-07 Iterations, force evaluations = 4 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017111 | 0.017111 | 0.017111 | 0.0 | 82.48 Neigh | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 6.53 Comm | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001663 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887 -234.2652 -234.2652 -6.1682255 -7.489351 -1.0002827 -10.015043 -234.2652 0 900 -234.26521 -234.26521 0.17340175 6.6299103 6.9029434 -13.012648 -234.26521 0 909 -234.26527 -234.26527 4.1753448 4.3712547 4.7369445 3.4178352 -234.26527 0 Loop time of 0.0466158 on 1 procs for 22 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.265197307 -234.265273131 -234.265273131 Force two-norm initial, final = 0.0322693 0.0191431 Force max component initial, final = 0.0219972 0.0104037 Final line search alpha, max atom move = 1.8868e-05 1.96297e-07 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030691 | 0.030691 | 0.030691 | 0.0 | 65.84 Neigh | 0.011185 | 0.011185 | 0.011185 | 0.0 | 23.99 Comm | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.002975 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909 -234.26667 -234.26667 -3.9295968 3.9333236 -4.7062913 -11.015823 -234.26667 0 946 -234.26676 -234.26676 1.715856 1.3515202 0.89308164 2.9029661 -234.26676 0 Loop time of 0.0530369 on 1 procs for 37 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.266668141 -234.266757119 -234.266757119 Force two-norm initial, final = 0.0289326 0.0115523 Force max component initial, final = 0.0241946 0.00637604 Final line search alpha, max atom move = 6.10352e-05 3.89163e-07 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039512 | 0.039512 | 0.039512 | 0.0 | 74.50 Neigh | 0.0080855 | 0.0080855 | 0.0080855 | 0.0 | 15.25 Comm | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003657 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 22 Dangerous builds = 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 : 946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946 -234.26819 -234.26819 -6.4804235 1.2360452 -8.891105 -11.786211 -234.26819 0 954 -234.26823 -234.26823 8.5770715 13.234383 4.1447156 8.3521156 -234.26823 0 Loop time of 0.0220981 on 1 procs for 8 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.268191368 -234.26822634 -234.26822634 Force two-norm initial, final = 0.0362254 0.0359368 Force max component initial, final = 0.0258863 0.0290662 Final line search alpha, max atom move = 5.24967e-06 1.52588e-07 Iterations, force evaluations = 8 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017727 | 0.017727 | 0.017727 | 0.0 | 80.22 Neigh | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 9.20 Comm | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.18 Other | | 0.001633 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954 -234.26972 -234.26972 0.24945773 13.404554 -6.0724927 -6.5836879 -234.26972 0 973 -234.26976 -234.26976 -1.5893596 -1.0246686 -1.9241315 -1.8192788 -234.26976 0 Loop time of 0.0347381 on 1 procs for 19 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.269715645 -234.269757183 -234.269757183 Force two-norm initial, final = 0.0375347 0.00882109 Force max component initial, final = 0.0294397 0.00422596 Final line search alpha, max atom move = 0.00012207 5.15864e-07 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026077 | 0.026077 | 0.026077 | 0.0 | 75.07 Neigh | 0.0051842 | 0.0051842 | 0.0051842 | 0.0 | 14.92 Comm | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.11 Other | | 0.002329 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973 -234.2713 -234.2713 -9.9937976 -0.57092645 -12.492597 -16.917869 -234.2713 0 999 -234.27135 -234.27135 0.31367548 -4.3110788 3.1722429 2.0798624 -234.27135 0 Loop time of 0.0409169 on 1 procs for 26 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.271299093 -234.27135238 -234.27135238 Force two-norm initial, final = 0.0480797 0.0132583 Force max component initial, final = 0.0371558 0.00946762 Final line search alpha, max atom move = 6.10352e-05 5.77858e-07 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031327 | 0.031327 | 0.031327 | 0.0 | 76.56 Neigh | 0.0052376 | 0.0052376 | 0.0052376 | 0.0 | 12.80 Comm | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.002975 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999 -234.27296 -234.27296 -8.1678934 -3.4942631 -7.8388811 -13.170536 -234.27296 0 1000 -234.27296 -234.27296 1.4928476 5.0862727 1.6157739 -2.2235037 -234.27296 0 1010 -234.27297 -234.27297 0.29796081 -0.32647603 -1.2274296 2.4477881 -234.27297 0 Loop time of 0.023598 on 1 procs for 11 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27295889 -234.272973235 -234.272973235 Force two-norm initial, final = 0.0353786 0.00767842 Force max component initial, final = 0.028925 0.00537586 Final line search alpha, max atom move = 0.00012207 6.56232e-07 Iterations, force evaluations = 11 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018287 | 0.018287 | 0.018287 | 0.0 | 77.49 Neigh | 0.0026722 | 0.0026722 | 0.0026722 | 0.0 | 11.32 Comm | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 3.72 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.05 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.00173 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010 -234.27462 -234.27462 -8.2668797 0.69154826 -12.560717 -12.931471 -234.27462 0 1012 -234.27462 -234.27462 3.3659698 10.028719 -0.082968446 0.15215894 -234.27462 0 Loop time of 0.01529 on 1 procs for 2 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.274619034 -234.274620114 -234.274620114 Force two-norm initial, final = 0.0403628 0.023332 Force max component initial, final = 0.0283994 0.0220239 Final line search alpha, max atom move = 1.35941e-05 2.99396e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012621 | 0.012621 | 0.012621 | 0.0 | 82.55 Neigh | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 6.59 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001204 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012 -234.27628 -234.27628 -5.0592405 11.375514 -11.576596 -14.97664 -234.27628 0 1026 -234.27632 -234.27632 13.417157 18.246872 13.674023 8.3305753 -234.27632 0 Loop time of 0.0262189 on 1 procs for 14 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.276275524 -234.276321969 -234.276321969 Force two-norm initial, final = 0.0508393 0.0536687 Force max component initial, final = 0.03289 0.0400691 Final line search alpha, max atom move = 3.74635e-06 1.50113e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018826 | 0.018826 | 0.018826 | 0.0 | 71.80 Neigh | 0.0047693 | 0.0047693 | 0.0047693 | 0.0 | 18.19 Comm | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001669 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026 -234.27802 -234.27802 4.9087764 19.775623 1.7988359 -6.8481294 -234.27802 0 1038 -234.27806 -234.27806 3.6414441 3.9326756 3.2324456 3.7592111 -234.27806 0 Loop time of 0.027041 on 1 procs for 12 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.278022739 -234.278056264 -234.278056264 Force two-norm initial, final = 0.047352 0.015412 Force max component initial, final = 0.0434271 0.00863572 Final line search alpha, max atom move = 4.07252e-05 3.51691e-07 Iterations, force evaluations = 12 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019223 | 0.019223 | 0.019223 | 0.0 | 71.09 Neigh | 0.0049899 | 0.0049899 | 0.0049899 | 0.0 | 18.45 Comm | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.00188 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038 -234.27979 -234.27979 -4.7420533 5.8326642 -8.8527801 -11.206044 -234.27979 0 1042 -234.27979 -234.27979 1.5102488 -1.7993262 2.2898585 4.0402142 -234.27979 0 Loop time of 0.0150361 on 1 procs for 4 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.279791384 -234.279793759 -234.279793759 Force two-norm initial, final = 0.0349326 0.0138048 Force max component initial, final = 0.0246084 0.00887246 Final line search alpha, max atom move = 6.10352e-05 5.41532e-07 Iterations, force evaluations = 4 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012375 | 0.012375 | 0.012375 | 0.0 | 82.30 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 7.15 Comm | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001138 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042 -234.28152 -234.28152 -6.8759386 0.25906869 -10.003251 -10.883634 -234.28152 0 1050 -234.28157 -234.28157 12.758862 16.017326 12.303087 9.9561734 -234.28157 0 Loop time of 0.026572 on 1 procs for 8 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281522442 -234.28157349 -234.28157349 Force two-norm initial, final = 0.0357974 0.0502023 Force max component initial, final = 0.0239 0.0351722 Final line search alpha, max atom move = 4.00783e-06 1.40964e-07 Iterations, force evaluations = 8 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019657 | 0.019657 | 0.019657 | 0.0 | 73.98 Neigh | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 14.90 Comm | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.13 Other | | 0.002022 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 10 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 : 1050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050 -234.28333 -234.28333 4.4291304 18.402718 -0.25579135 -4.8595355 -234.28333 0 1055 -234.28334 -234.28334 0.72264139 2.145867 1.9176975 -1.8956403 -234.28334 0 Loop time of 0.0206091 on 1 procs for 5 steps with 116 atoms 116.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.283333955 -234.283337199 -234.283337199 Force two-norm initial, final = 0.0429657 0.0124089 Force max component initial, final = 0.0404098 0.0047118 Final line search alpha, max atom move = 6.10352e-05 2.87586e-07 Iterations, force evaluations = 5 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016391 | 0.016391 | 0.016391 | 0.0 | 79.53 Neigh | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 9.26 Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001654 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055 -234.28508 -234.28508 -7.4523573 4.8211528 -10.810477 -16.367748 -234.28508 0 1058 -234.28508 -234.28508 1.3801772 2.88814 -0.26110925 1.5135009 -234.28508 0 Loop time of 0.0157549 on 1 procs for 3 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.285076 -234.285081586 -234.285081586 Force two-norm initial, final = 0.0469846 0.0169946 Force max component initial, final = 0.0359416 0.00634164 Final line search alpha, max atom move = 3.05176e-05 1.93532e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013178 | 0.013178 | 0.013178 | 0.0 | 83.64 Neigh | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 6.17 Comm | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001139 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058 -234.28679 -234.28679 -6.6932182 5.7145905 -13.13723 -12.657015 -234.28679 0 1070 -234.2869 -234.2869 4.9495754 3.8786528 5.8210754 5.1489981 -234.2869 0 Loop time of 0.029887 on 1 procs for 12 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.286791286 -234.286899343 -234.286899343 Force two-norm initial, final = 0.0474846 0.0219578 Force max component initial, final = 0.0288472 0.0127821 Final line search alpha, max atom move = 1.87266e-05 2.39366e-07 Iterations, force evaluations = 12 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020932 | 0.020932 | 0.020932 | 0.0 | 70.04 Neigh | 0.0056529 | 0.0056529 | 0.0056529 | 0.0 | 18.91 Comm | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002241 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070 -234.28863 -234.28863 -2.9870445 7.129274 -7.3437717 -8.7466359 -234.28863 0 1072 -234.28864 -234.28864 7.6997253 11.111389 5.3557839 6.6320032 -234.28864 0 Loop time of 0.016619 on 1 procs for 2 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288630481 -234.288637164 -234.288637164 Force two-norm initial, final = 0.0320861 0.0331735 Force max component initial, final = 0.0192056 0.024397 Final line search alpha, max atom move = 7.61064e-06 1.85677e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01403 | 0.01403 | 0.01403 | 0.0 | 84.42 Neigh | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 4.03 Comm | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001434 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072 -234.29032 -234.29032 0.048725771 14.654178 -7.7928993 -6.7151011 -234.29032 0 1080 -234.29042 -234.29042 10.000199 8.0392299 4.6689379 17.292428 -234.29042 0 Loop time of 0.022229 on 1 procs for 8 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.290320547 -234.290418683 -234.290418683 Force two-norm initial, final = 0.0428941 0.0447801 Force max component initial, final = 0.0321764 0.0379702 Final line search alpha, max atom move = 4.91827e-06 1.86748e-07 Iterations, force evaluations = 8 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016103 | 0.016103 | 0.016103 | 0.0 | 72.44 Neigh | 0.0039277 | 0.0039277 | 0.0039277 | 0.0 | 17.67 Comm | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001356 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080 -234.2921 -234.2921 2.5997239 12.148342 -8.7454582 4.3962875 -234.2921 0 1084 -234.2921 -234.2921 8.1250993 8.9802097 6.2037967 9.1912915 -234.2921 0 Loop time of 0.0160789 on 1 procs for 4 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.29210127 -234.292104937 -234.292104937 Force two-norm initial, final = 0.0357739 0.0329702 Force max component initial, final = 0.0266736 0.0201807 Final line search alpha, max atom move = 1.03568e-05 2.09007e-07 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014358 | 0.014358 | 0.014358 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001301 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084 -234.29372 -234.29372 1.0057428 13.320247 -7.2022186 -3.1007998 -234.29372 0 1094 -234.29381 -234.29381 5.6249056 2.8709802 2.1631498 11.840587 -234.29381 0 Loop time of 0.0208399 on 1 procs for 10 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293718908 -234.293807517 -234.293807517 Force two-norm initial, final = 0.0361593 0.0306423 Force max component initial, final = 0.0292463 0.0259981 Final line search alpha, max atom move = 1.0211e-05 2.65468e-07 Iterations, force evaluations = 10 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017168 | 0.017168 | 0.017168 | 0.0 | 82.38 Neigh | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 7.17 Comm | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001562 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094 -234.2954 -234.2954 -1.0979228 7.9242244 -11.432556 0.21456363 -234.2954 0 1096 -234.2954 -234.2954 4.9630354 5.8481768 4.2824047 4.7585248 -234.2954 0 Loop time of 0.0159888 on 1 procs for 2 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295395924 -234.295397641 -234.295397641 Force two-norm initial, final = 0.0320744 0.0214043 Force max component initial, final = 0.0251013 0.0128396 Final line search alpha, max atom move = 1.59787e-05 2.05161e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014099 | 0.014099 | 0.014099 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001424 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096 -234.29689 -234.29689 -1.420534 11.242891 -9.2092581 -6.2952353 -234.29689 0 1098 -234.2969 -234.2969 5.8968072 6.7967271 4.0719135 6.8217809 -234.2969 0 Loop time of 0.014509 on 1 procs for 2 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.296892599 -234.296897788 -234.296897788 Force two-norm initial, final = 0.0357392 0.0243905 Force max component initial, final = 0.0246845 0.0149778 Final line search alpha, max atom move = 1.19772e-05 1.79392e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012839 | 0.012839 | 0.012839 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.13 Other | | 0.001267 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098 -234.29829 -234.29829 0.12901843 12.742434 -9.2310266 -3.1243523 -234.29829 0 1100 -234.2983 -234.2983 7.831447 7.2351559 9.9087234 6.3504618 -234.2983 0 1101 -234.2983 -234.2983 7.831447 7.2351559 9.9087234 6.3504618 -234.2983 0 Loop time of 0.014221 on 1 procs for 3 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298288047 -234.298301801 -234.298301801 Force two-norm initial, final = 0.0366484 0.0319504 Force max component initial, final = 0.0279764 0.0217558 Final line search alpha, max atom move = 7.18096e-06 1.56228e-07 Iterations, force evaluations = 3 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012166 | 0.012166 | 0.012166 | 0.0 | 85.55 Neigh | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 4.73 Comm | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 2.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.14 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.0009792 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101 -234.29958 -234.29958 2.4995272 13.656105 -3.3160365 -2.8414872 -234.29958 0 1102 -234.29958 -234.29958 2.4995272 13.656105 -3.3160365 -2.8414872 -234.29958 0 Loop time of 0.0121801 on 1 procs for 1 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 = -234.299576131 -234.299576131 -234.299576131 Force two-norm initial, final = 0.0342431 0.0342431 Force max component initial, final = 0.0299819 0.0299819 Final line search alpha, max atom move = 1.01787e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010916 | 0.010916 | 0.010916 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.11 Other | | 0.000948 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102 -234.30072 -234.30072 -2.2452841 20.634582 -16.367523 -11.002911 -234.30072 0 1105 -234.30073 -234.30073 6.1109621 6.0699904 3.9359266 8.3269692 -234.30073 0 Loop time of 0.01494 on 1 procs for 3 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.300719214 -234.300726836 -234.300726836 Force two-norm initial, final = 0.0649714 0.0295974 Force max component initial, final = 0.0453031 0.0182822 Final line search alpha, max atom move = 8.34624e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012796 | 0.012796 | 0.012796 | 0.0 | 85.65 Neigh | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 4.56 Comm | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.00105 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105 -234.30173 -234.30173 2.0745077 13.677282 -8.8199013 1.3661422 -234.30173 0 1108 -234.30173 -234.30173 6.7993921 8.2348035 5.2930113 6.8703615 -234.30173 0 Loop time of 0.01531 on 1 procs for 3 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301730158 -234.3017329 -234.3017329 Force two-norm initial, final = 0.0412275 0.0331379 Force max component initial, final = 0.0300278 0.0180782 Final line search alpha, max atom move = 7.08584e-06 1.28099e-07 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013821 | 0.013821 | 0.013821 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001108 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108 -234.30258 -234.30258 3.358454 16.420971 -7.273217 0.92760775 -234.30258 0 1109 -234.30258 -234.30258 3.358454 16.420971 -7.273217 0.92760775 -234.30258 0 Loop time of 0.0164242 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.302581652 -234.302581652 -234.302581652 Force two-norm initial, final = 0.0457669 0.0457669 Force max component initial, final = 0.0360511 0.0360511 Final line search alpha, max atom move = 4.23255e-06 1.52588e-07 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014666 | 0.014666 | 0.014666 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001326 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109 -234.30326 -234.30326 0.65825842 25.293407 -19.55621 -3.762422 -234.30326 0 1131 -234.30357 -234.30357 6.8376067 13.70009 12.646945 -5.8342144 -234.30357 0 Loop time of 0.039449 on 1 procs for 22 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303260317 -234.303570935 -234.303570935 Force two-norm initial, final = 0.0751365 0.0445517 Force max component initial, final = 0.0555299 0.0300748 Final line search alpha, max atom move = 5.55671e-06 1.67117e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028579 | 0.028579 | 0.028579 | 0.0 | 72.45 Neigh | 0.0068552 | 0.0068552 | 0.0068552 | 0.0 | 17.38 Comm | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002681 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131 -234.3041 -234.3041 4.8463979 23.706134 0.15672595 -9.3236665 -234.3041 0 1146 -234.30416 -234.30416 10.625585 15.004377 21.558494 -4.6861156 -234.30416 0 Loop time of 0.032764 on 1 procs for 15 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.304097747 -234.304158974 -234.304158974 Force two-norm initial, final = 0.0571997 0.0590363 Force max component initial, final = 0.052044 0.047332 Final line search alpha, max atom move = 3.38099e-06 1.60029e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023256 | 0.023256 | 0.023256 | 0.0 | 70.98 Neigh | 0.0061769 | 0.0061769 | 0.0061769 | 0.0 | 18.85 Comm | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.00217 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146 -234.30448 -234.30448 9.5299499 25.709785 9.5189179 -6.6388536 -234.30448 0 1147 -234.30448 -234.30448 9.5299499 25.709785 9.5189179 -6.6388536 -234.30448 0 Loop time of 0.0145919 on 1 procs for 1 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.304479534 -234.304479534 -234.304479534 Force two-norm initial, final = 0.0623969 0.0623969 Force max component initial, final = 0.0564421 0.0564421 Final line search alpha, max atom move = 2.70344e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013015 | 0.013015 | 0.013015 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.00119 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147 -234.30458 -234.30458 9.1018196 36.991213 -2.2440572 -7.4416971 -234.30458 0 1148 -234.30458 -234.30458 9.1018196 36.991213 -2.2440572 -7.4416971 -234.30458 0 Loop time of 0.0139561 on 1 procs for 1 steps with 116 atoms 114.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.304578858 -234.304578858 -234.304578858 Force two-norm initial, final = 0.0833486 0.0833486 Force max component initial, final = 0.0812088 0.0812088 Final line search alpha, max atom move = 9.39479e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012551 | 0.012551 | 0.012551 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001042 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148 -234.30447 -234.30447 9.5496024 24.95389 10.326635 -6.6317176 -234.30447 0 1149 -234.30447 -234.30447 9.5496024 24.95389 10.326635 -6.6317176 -234.30447 0 Loop time of 0.0118349 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.304466751 -234.304466751 -234.304466751 Force two-norm initial, final = 0.061559 0.061559 Force max component initial, final = 0.0547826 0.0547826 Final line search alpha, max atom move = 2.78533e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010645 | 0.010645 | 0.010645 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.13 Other | | 0.0008883 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149 -234.30411 -234.30411 10.825902 13.635549 23.091236 -4.2490799 -234.30411 0 1150 -234.30411 -234.30411 10.825902 13.635549 23.091236 -4.2490799 -234.30411 0 Loop time of 0.0165539 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30411216 -234.30411216 -234.30411216 Force two-norm initial, final = 0.0601812 0.0601812 Force max component initial, final = 0.0506934 0.0506934 Final line search alpha, max atom move = 3.01001e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014876 | 0.014876 | 0.014876 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001285 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150 -234.30353 -234.30353 12.984081 2.9612768 36.33433 -0.34336471 -234.30353 0 1161 -234.30356 -234.30356 -1.121882 -3.0230981 0.90137626 -1.2439241 -234.30356 0 Loop time of 0.0231972 on 1 procs for 11 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.30353281 -234.303557816 -234.303557816 Force two-norm initial, final = 0.0805682 0.0092028 Force max component initial, final = 0.0797667 0.0066372 Final line search alpha, max atom move = 0.00012207 8.10205e-07 Iterations, force evaluations = 11 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017163 | 0.017163 | 0.017163 | 0.0 | 73.99 Neigh | 0.0038204 | 0.0038204 | 0.0038204 | 0.0 | 16.47 Comm | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001444 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161 -234.30278 -234.30278 1.9139432 -12.928795 14.390378 4.2802467 -234.30278 0 1180 -234.30281 -234.30281 6.2110579 9.0602886 1.8362299 7.7366552 -234.30281 0 Loop time of 0.032692 on 1 procs for 19 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.302775925 -234.302810823 -234.302810823 Force two-norm initial, final = 0.0438554 0.0269404 Force max component initial, final = 0.031593 0.0198926 Final line search alpha, max atom move = 1.17685e-05 2.34106e-07 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027367 | 0.027367 | 0.027367 | 0.0 | 83.71 Neigh | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 6.40 Comm | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.12 Other | | 0.002316 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180 -234.30184 -234.30184 9.9000396 -0.1887862 15.455706 14.433199 -234.30184 0 1181 -234.30184 -234.30184 9.9000396 -0.1887862 15.455706 14.433199 -234.30184 0 Loop time of 0.018755 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301839885 -234.301839885 -234.301839885 Force two-norm initial, final = 0.0468699 0.0468699 Force max component initial, final = 0.0339315 0.0339315 Final line search alpha, max atom move = 4.49694e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01564 | 0.01564 | 0.01564 | 0.0 | 83.39 Neigh | 0.001034 | 0.001034 | 0.001034 | 0.0 | 5.51 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001537 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181 -234.30069 -234.30069 14.45612 -8.7397781 29.443007 22.665131 -234.30069 0 1184 -234.30069 -234.30069 8.8589224 6.9375022 11.722129 7.9171358 -234.30069 0 Loop time of 0.0179691 on 1 procs for 3 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.300689099 -234.300692184 -234.300692184 Force two-norm initial, final = 0.084346 0.035861 Force max component initial, final = 0.0646392 0.0257335 Final line search alpha, max atom move = 8.65682e-06 2.2277e-07 Iterations, force evaluations = 3 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015065 | 0.015065 | 0.015065 | 0.0 | 83.84 Neigh | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 5.44 Comm | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00142 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184 -234.29938 -234.29938 14.03491 -0.99655965 25.85635 17.24494 -234.29938 0 1185 -234.29938 -234.29938 14.03491 -0.99655965 25.85635 17.24494 -234.29938 0 Loop time of 0.0197551 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.299379226 -234.299379226 -234.299379226 Force two-norm initial, final = 0.0696309 0.0696309 Force max component initial, final = 0.0567658 0.0567658 Final line search alpha, max atom move = 1.34401e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016549 | 0.016549 | 0.016549 | 0.0 | 83.77 Neigh | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 5.03 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001645 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185 -234.29791 -234.29791 19.910465 -8.3362401 40.227138 27.840498 -234.29791 0 1186 -234.29791 -234.29791 19.910465 -8.3362401 40.227138 27.840498 -234.29791 0 Loop time of 0.0195851 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297913789 -234.297913789 -234.297913789 Force two-norm initial, final = 0.11056 0.11056 Force max component initial, final = 0.0883159 0.0883159 Final line search alpha, max atom move = 8.63876e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016391 | 0.016391 | 0.016391 | 0.0 | 83.69 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 4.92 Comm | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001628 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186 -234.29631 -234.29631 26.45246 -15.067441 54.736769 39.688051 -234.29631 0 1187 -234.29631 -234.29631 26.45246 -15.067441 54.736769 39.688051 -234.29631 0 Loop time of 0.0200441 on 1 procs for 1 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.29630935 -234.29630935 -234.29630935 Force two-norm initial, final = 0.154049 0.154049 Force max component initial, final = 0.120171 0.120171 Final line search alpha, max atom move = 3.1744e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016817 | 0.016817 | 0.016817 | 0.0 | 83.90 Neigh | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 4.74 Comm | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.00168 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187 -234.29458 -234.29458 33.548725 -21.25964 69.378326 52.527489 -234.29458 0 1190 -234.29458 -234.29458 7.9249667 -37.545396 38.498876 22.82142 -234.29458 0 Loop time of 0.0255148 on 1 procs for 3 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.294578826 -234.294581181 -234.294581181 Force two-norm initial, final = 0.199084 0.131917 Force max component initial, final = 0.152315 0.0845226 Final line search alpha, max atom move = 4.51323e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020687 | 0.020687 | 0.020687 | 0.0 | 81.08 Neigh | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 7.68 Comm | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002086 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190 -234.29274 -234.29274 15.499735 -43.234333 53.237393 36.496145 -234.29274 0 1200 -234.29297 -234.29297 4.8942934 -11.568869 21.046349 5.2053998 -234.29297 0 1201 -234.29297 -234.29297 4.8942934 -11.568869 21.046349 5.2053998 -234.29297 0 Loop time of 0.0288291 on 1 procs for 11 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.292740604 -234.292972017 -234.292972017 Force two-norm initial, final = 0.174671 0.055143 Force max component initial, final = 0.116886 0.046205 Final line search alpha, max atom move = 3.30241e-06 1.52588e-07 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022237 | 0.022237 | 0.022237 | 0.0 | 77.13 Neigh | 0.0036347 | 0.0036347 | 0.0036347 | 0.0 | 12.61 Comm | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 3.22 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.12 Other | | 0.001979 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201 -234.29112 -234.29112 12.837758 -16.504094 35.445772 19.571595 -234.29112 0 1202 -234.29112 -234.29112 12.837758 -16.504094 35.445772 19.571595 -234.29112 0 Loop time of 0.0184109 on 1 procs for 1 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.291122845 -234.291122845 -234.291122845 Force two-norm initial, final = 0.0968774 0.0968774 Force max component initial, final = 0.0778251 0.0778251 Final line search alpha, max atom move = 9.80326e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016321 | 0.016321 | 0.016321 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001601 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202 -234.28919 -234.28919 21.251736 -21.061929 49.929906 34.887231 -234.28919 0 1205 -234.2892 -234.2892 13.063642 7.2084733 19.781154 12.201298 -234.2892 0 Loop time of 0.0208261 on 1 procs for 3 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.289189437 -234.289195743 -234.289195743 Force two-norm initial, final = 0.142645 0.0562933 Force max component initial, final = 0.109627 0.0434276 Final line search alpha, max atom move = 2.44582e-06 1.06216e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017536 | 0.017536 | 0.017536 | 0.0 | 84.20 Neigh | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 4.64 Comm | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001729 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205 -234.28719 -234.28719 21.798141 2.9992897 34.221375 28.173758 -234.28719 0 1206 -234.28719 -234.28719 21.798141 2.9992897 34.221375 28.173758 -234.28719 0 Loop time of 0.0186882 on 1 procs for 1 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.287194988 -234.287194988 -234.287194988 Force two-norm initial, final = 0.100559 0.100559 Force max component initial, final = 0.0751382 0.0751382 Final line search alpha, max atom move = 1.01538e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015423 | 0.015423 | 0.015423 | 0.0 | 82.53 Neigh | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 5.63 Comm | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001648 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206 -234.28513 -234.28513 30.76679 -0.87262397 48.511923 44.661071 -234.28513 0 1222 -234.2854 -234.2854 -2.0356457 -23.463207 14.610063 2.7462067 -234.2854 0 Loop time of 0.0347509 on 1 procs for 16 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.285130578 -234.285402807 -234.285402807 Force two-norm initial, final = 0.14827 0.0619502 Force max component initial, final = 0.106515 0.0515206 Final line search alpha, max atom move = 2.96168e-06 1.52588e-07 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026748 | 0.026748 | 0.026748 | 0.0 | 76.97 Neigh | 0.0043707 | 0.0043707 | 0.0043707 | 0.0 | 12.58 Comm | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.002503 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222 -234.28337 -234.28337 7.1303578 -26.832877 28.565217 19.658734 -234.28337 0 1223 -234.28337 -234.28337 7.1303578 -26.832877 28.565217 19.658734 -234.28337 0 Loop time of 0.0178471 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.283374544 -234.283374544 -234.283374544 Force two-norm initial, final = 0.0979119 0.0979119 Force max component initial, final = 0.062724 0.062724 Final line search alpha, max atom move = 1.21634e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01478 | 0.01478 | 0.01478 | 0.0 | 82.81 Neigh | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 5.70 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001526 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223 -234.2813 -234.2813 16.557058 -29.855577 42.454277 37.072472 -234.2813 0 1238 -234.28142 -234.28142 -0.066333196 -0.15277853 -1.2762751 1.2300541 -234.28142 0 Loop time of 0.0408642 on 1 procs for 15 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.281304913 -234.281421653 -234.281421653 Force two-norm initial, final = 0.142424 0.0118465 Force max component initial, final = 0.0932219 0.00357198 Final line search alpha, max atom move = 6.10352e-05 2.18016e-07 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028364 | 0.028364 | 0.028364 | 0.0 | 69.41 Neigh | 0.0081038 | 0.0081038 | 0.0081038 | 0.0 | 19.83 Comm | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.002919 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238 -234.2794 -234.2794 9.3817482 -2.8090383 12.182676 18.771607 -234.2794 0 1239 -234.2794 -234.2794 9.3817482 -2.8090383 12.182676 18.771607 -234.2794 0 Loop time of 0.013555 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.27940007 -234.27940007 -234.27940007 Force two-norm initial, final = 0.0510695 0.0510695 Force max component initial, final = 0.0412207 0.0412207 Final line search alpha, max atom move = 3.70173e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011456 | 0.011456 | 0.011456 | 0.0 | 84.51 Neigh | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 5.10 Comm | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001007 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239 -234.27735 -234.27735 19.108938 -5.1611753 25.564863 36.923125 -234.27735 0 1240 -234.27735 -234.27735 19.108938 -5.1611753 25.564863 36.923125 -234.27735 0 Loop time of 0.0129361 on 1 procs for 1 steps with 116 atoms 123.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.277354796 -234.277354796 -234.277354796 Force two-norm initial, final = 0.100986 0.100986 Force max component initial, final = 0.0810797 0.0810797 Final line search alpha, max atom move = 9.40975e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010979 | 0.010979 | 0.010979 | 0.0 | 84.87 Neigh | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 5.13 Comm | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.09 Other | | 0.0009165 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240 -234.27529 -234.27529 29.013837 -7.2086707 38.795932 55.454251 -234.27529 0 1260 -234.27552 -234.27552 3.4472294 3.4685645 5.1246122 1.7485117 -234.27552 0 Loop time of 0.0437739 on 1 procs for 20 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.275293029 -234.275515923 -234.275515923 Force two-norm initial, final = 0.151787 0.0173186 Force max component initial, final = 0.121772 0.0112533 Final line search alpha, max atom move = 2.61024e-05 2.93737e-07 Iterations, force evaluations = 20 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029014 | 0.029014 | 0.029014 | 0.0 | 66.28 Neigh | 0.010166 | 0.010166 | 0.010166 | 0.0 | 23.22 Comm | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.002945 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260 -234.27353 -234.27353 13.304686 1.757347 17.879867 20.276845 -234.27353 0 1261 -234.27353 -234.27353 13.304686 1.757347 17.879867 20.276845 -234.27353 0 Loop time of 0.0202508 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273528618 -234.273528618 -234.273528618 Force two-norm initial, final = 0.0619026 0.0619026 Force max component initial, final = 0.0445287 0.0445287 Final line search alpha, max atom move = 1.71336e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016898 | 0.016898 | 0.016898 | 0.0 | 83.45 Neigh | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 5.11 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001727 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261 -234.27154 -234.27154 23.303423 0.40081534 30.414348 39.095106 -234.27154 0 1262 -234.27154 -234.27154 23.303423 0.40081534 30.414348 39.095106 -234.27154 0 Loop time of 0.01581 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.271539367 -234.271539367 -234.271539367 Force two-norm initial, final = 0.11176 0.11176 Force max component initial, final = 0.0858543 0.0858543 Final line search alpha, max atom move = 8.88644e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013101 | 0.013101 | 0.013101 | 0.0 | 82.86 Neigh | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 6.39 Comm | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001227 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262 -234.26955 -234.26955 33.317944 -0.78131713 42.672224 58.062925 -234.26955 0 1300 -234.26993 -234.26993 7.9510388 12.922116 16.417273 -5.4862734 -234.26993 0 1301 -234.26993 -234.26993 7.9510388 12.922116 16.417273 -5.4862734 -234.26993 0 Loop time of 0.0677681 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.269554212 -234.269933635 -234.269933635 Force two-norm initial, final = 0.161988 0.0477842 Force max component initial, final = 0.127508 0.0360548 Final line search alpha, max atom move = 3.71917e-06 1.34094e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04436 | 0.04436 | 0.04436 | 0.0 | 65.46 Neigh | 0.016459 | 0.016459 | 0.016459 | 0.0 | 24.29 Comm | 0.0024548 | 0.0024548 | 0.0024548 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.004421 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301 -234.26809 -234.26809 17.829295 12.208858 28.073998 13.205027 -234.26809 0 1304 -234.26809 -234.26809 4.8572282 -0.05325755 13.426117 1.1988254 -234.26809 0 Loop time of 0.01755 on 1 procs for 3 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.268093896 -234.268094211 -234.268094211 Force two-norm initial, final = 0.0741942 0.0319296 Force max component initial, final = 0.0616554 0.0294865 Final line search alpha, max atom move = 1.03497e-05 3.05176e-07 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015527 | 0.015527 | 0.015527 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001529 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304 -234.26627 -234.26627 14.837029 -0.42753421 24.830592 20.10803 -234.26627 0 1340 -234.26644 -234.26644 4.539432 5.6634184 3.3894123 4.5654654 -234.26644 0 Loop time of 0.064986 on 1 procs for 36 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 = -234.266271174 -234.266437546 -234.266437546 Force two-norm initial, final = 0.0731356 0.0186866 Force max component initial, final = 0.0545339 0.012439 Final line search alpha, max atom move = 3.46168e-05 4.30599e-07 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044223 | 0.044223 | 0.044223 | 0.0 | 68.05 Neigh | 0.014003 | 0.014003 | 0.014003 | 0.0 | 21.55 Comm | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.004371 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340 -234.26471 -234.26471 14.400167 5.6585184 14.287489 23.254495 -234.26471 0 1354 -234.26476 -234.26476 2.0760258 -2.7998515 -3.9917779 13.019707 -234.26476 0 Loop time of 0.0361588 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26471389 -234.264757971 -234.264757971 Force two-norm initial, final = 0.0625839 0.0314065 Force max component initial, final = 0.0510738 0.0285959 Final line search alpha, max atom move = 1.0672e-05 3.05176e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024886 | 0.024886 | 0.024886 | 0.0 | 68.83 Neigh | 0.0073752 | 0.0073752 | 0.0073752 | 0.0 | 20.40 Comm | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.00259 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354 -234.26309 -234.26309 11.90246 -2.452914 6.5655213 31.594772 -234.26309 0 1355 -234.26309 -234.26309 11.90246 -2.452914 6.5655213 31.594772 -234.26309 0 Loop time of 0.0186591 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.263089767 -234.263089767 -234.263089767 Force two-norm initial, final = 0.0725157 0.0725157 Force max component initial, final = 0.0693935 0.0693935 Final line search alpha, max atom move = 2.19888e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015448 | 0.015448 | 0.015448 | 0.0 | 82.79 Neigh | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 5.33 Comm | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001648 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355 -234.26145 -234.26145 21.680856 -1.7671815 16.717394 50.092354 -234.26145 0 1389 -234.26162 -234.26162 3.1091499 9.3595598 -3.323201 3.2910908 -234.26162 0 Loop time of 0.063102 on 1 procs for 34 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.261451473 -234.261623138 -234.261623138 Force two-norm initial, final = 0.118272 0.0235482 Force max component initial, final = 0.110021 0.0205594 Final line search alpha, max atom move = 1.54777e-05 3.18211e-07 Iterations, force evaluations = 34 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04124 | 0.04124 | 0.04124 | 0.0 | 65.35 Neigh | 0.015305 | 0.015305 | 0.015305 | 0.0 | 24.25 Comm | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.08 Other | | 0.004103 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389 -234.26011 -234.26011 12.767204 10.457869 6.369181 21.474562 -234.26011 0 1390 -234.26011 -234.26011 12.767204 10.457869 6.369181 21.474562 -234.26011 0 Loop time of 0.0181861 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.260108805 -234.260108805 -234.260108805 Force two-norm initial, final = 0.0553113 0.0553113 Force max component initial, final = 0.0471681 0.0471681 Final line search alpha, max atom move = 3.23498e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014981 | 0.014981 | 0.014981 | 0.0 | 82.37 Neigh | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 5.44 Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.14 Other | | 0.001644 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390 -234.25863 -234.25863 22.267618 11.740029 15.657545 39.40528 -234.25863 0 1400 -234.25869 -234.25869 3.5749566 4.6309107 5.5085583 0.58540069 -234.25869 0 1423 -234.25876 -234.25876 0.49092984 1.9007237 -5.3002177 4.8722835 -234.25876 0 Loop time of 0.063514 on 1 procs for 33 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258631756 -234.258763112 -234.258763112 Force two-norm initial, final = 0.0984177 0.017505 Force max component initial, final = 0.0865522 0.0116423 Final line search alpha, max atom move = 2.62126e-05 3.05176e-07 Iterations, force evaluations = 33 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043421 | 0.043421 | 0.043421 | 0.0 | 68.36 Neigh | 0.013015 | 0.013015 | 0.013015 | 0.0 | 20.49 Comm | 0.0023127 | 0.0023127 | 0.0023127 | 0.0 | 3.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004693 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 26 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 : 1423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423 -234.2574 -234.2574 9.8602779 3.6130374 3.5438231 22.423973 -234.2574 0 1432 -234.25741 -234.25741 5.0495959 1.0537294 6.3344172 7.7606411 -234.25741 0 Loop time of 0.0276232 on 1 procs for 9 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25739787 -234.257413573 -234.257413573 Force two-norm initial, final = 0.0511641 0.0228982 Force max component initial, final = 0.049256 0.0170464 Final line search alpha, max atom move = 1.39438e-05 2.37691e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020481 | 0.020481 | 0.020481 | 0.0 | 74.14 Neigh | 0.0040369 | 0.0040369 | 0.0040369 | 0.0 | 14.61 Comm | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.12 Other | | 0.002167 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 1432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432 -234.25612 -234.25612 14.211296 2.996124 14.750432 24.887331 -234.25612 0 1470 -234.25618 -234.25618 2.3800923 0.35686168 2.471967 4.3114483 -234.25618 0 Loop time of 0.06076 on 1 procs for 38 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.256117621 -234.2561774 -234.2561774 Force two-norm initial, final = 0.0644393 0.0167545 Force max component initial, final = 0.0546676 0.00947045 Final line search alpha, max atom move = 3.05176e-05 2.89015e-07 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043616 | 0.043616 | 0.043616 | 0.0 | 71.78 Neigh | 0.010471 | 0.010471 | 0.010471 | 0.0 | 17.23 Comm | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.11 Other | | 0.00435 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470 -234.25495 -234.25495 11.447207 2.6787848 10.454849 21.207987 -234.25495 0 1471 -234.25495 -234.25495 11.447207 2.6787848 10.454849 21.207987 -234.25495 0 Loop time of 0.0132921 on 1 procs for 1 steps with 116 atoms 120.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254947308 -234.254947308 -234.254947308 Force two-norm initial, final = 0.0553661 0.0553661 Force max component initial, final = 0.0465869 0.0465869 Final line search alpha, max atom move = 3.27534e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010953 | 0.010953 | 0.010953 | 0.0 | 82.40 Neigh | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 7.64 Comm | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.14 Other | | 0.0009303 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 1471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471 -234.25377 -234.25377 20.206334 5.0993984 18.004524 37.515079 -234.25377 0 1492 -234.25387 -234.25387 -1.296887 -0.64297625 -1.6469368 -1.6007478 -234.25387 0 Loop time of 0.0483592 on 1 procs for 21 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253765626 -234.253868998 -234.253868998 Force two-norm initial, final = 0.0954378 0.00826332 Force max component initial, final = 0.0824081 0.00361797 Final line search alpha, max atom move = 0.00012207 4.41647e-07 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032469 | 0.032469 | 0.032469 | 0.0 | 67.14 Neigh | 0.010582 | 0.010582 | 0.010582 | 0.0 | 21.88 Comm | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003425 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 1492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492 -234.2528 -234.2528 7.2365603 2.1004554 5.4004635 14.208762 -234.2528 0 1493 -234.2528 -234.2528 7.2365603 2.1004554 5.4004635 14.208762 -234.2528 0 Loop time of 0.0149271 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.252801279 -234.252801279 -234.252801279 Force two-norm initial, final = 0.0351543 0.0351543 Force max component initial, final = 0.0312135 0.0312135 Final line search alpha, max atom move = 9.77704e-06 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012235 | 0.012235 | 0.012235 | 0.0 | 81.97 Neigh | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 6.50 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001273 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 1493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493 -234.25179 -234.25179 15.471211 4.9507235 12.062489 29.400421 -234.25179 0 1500 -234.25183 -234.25183 -7.1586301 -6.5035268 -12.674264 -2.2980998 -234.25183 0 1540 -234.2519 -234.2519 4.6379294 3.3541099 17.186802 -6.6271236 -234.2519 0 Loop time of 0.0810499 on 1 procs for 47 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.251785029 -234.25190134 -234.25190134 Force two-norm initial, final = 0.072518 0.0414323 Force max component initial, final = 0.0645862 0.0377593 Final line search alpha, max atom move = 2.55429e-05 9.64484e-07 Iterations, force evaluations = 47 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054577 | 0.054577 | 0.054577 | 0.0 | 67.34 Neigh | 0.017592 | 0.017592 | 0.017592 | 0.0 | 21.71 Comm | 0.0029411 | 0.0029411 | 0.0029411 | 0.0 | 3.63 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.07 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.10 Other | | 0.005799 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540 -234.25099 -234.25099 12.545408 6.4067664 23.351519 7.8779395 -234.25099 0 1541 -234.25099 -234.25099 12.545408 6.4067664 23.351519 7.8779395 -234.25099 0 Loop time of 0.0152121 on 1 procs for 1 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25099493 -234.25099493 -234.25099493 Force two-norm initial, final = 0.0563339 0.0563339 Force max component initial, final = 0.0512996 0.0512996 Final line search alpha, max atom move = 2.97445e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013455 | 0.013455 | 0.013455 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001343 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541 -234.25014 -234.25014 20.039864 9.4424721 29.057375 21.619747 -234.25014 0 1550 -234.25017 -234.25017 13.395456 9.130563 18.455727 12.60008 -234.25017 0 Loop time of 0.0244761 on 1 procs for 9 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250142801 -234.250172499 -234.250172499 Force two-norm initial, final = 0.0831577 0.0533967 Force max component initial, final = 0.0638345 0.0405445 Final line search alpha, max atom move = 2.25339e-06 9.13626e-08 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018114 | 0.018114 | 0.018114 | 0.0 | 74.01 Neigh | 0.0038173 | 0.0038173 | 0.0038173 | 0.0 | 15.60 Comm | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001735 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550 -234.24941 -234.24941 20.571142 12.308634 23.730237 25.674554 -234.24941 0 1572 -234.24941 -234.24941 15.004143 7.1696309 18.041947 19.800851 -234.24941 0 Loop time of 0.085778 on 1 procs for 22 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249407635 -234.249408174 -234.249408174 Force two-norm initial, final = 0.0817055 0.0612929 Force max component initial, final = 0.0564039 0.0435004 Final line search alpha, max atom move = 1.75387e-06 7.62939e-08 Iterations, force evaluations = 22 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059058 | 0.059058 | 0.059058 | 0.0 | 68.85 Neigh | 0.017507 | 0.017507 | 0.017507 | 0.0 | 20.41 Comm | 0.0030971 | 0.0030971 | 0.0030971 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.09 Other | | 0.006035 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572 -234.2487 -234.2487 21.636899 10.17829 22.843741 31.888667 -234.2487 0 1574 -234.2487 -234.2487 10.588336 0.24815328 11.815784 19.70107 -234.2487 0 Loop time of 0.0210061 on 1 procs for 2 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248700449 -234.248700866 -234.248700866 Force two-norm initial, final = 0.0897204 0.0516788 Force max component initial, final = 0.0700564 0.043282 Final line search alpha, max atom move = 3.52544e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016632 | 0.016632 | 0.016632 | 0.0 | 79.18 Neigh | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 9.34 Comm | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001724 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574 -234.24805 -234.24805 16.817665 3.27783 16.195291 30.979873 -234.24805 0 1590 -234.24813 -234.24813 0.096850288 4.5547781 1.317362 -5.5815892 -234.24813 0 Loop time of 0.041261 on 1 procs for 16 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248052882 -234.248128403 -234.248128403 Force two-norm initial, final = 0.0787973 0.017513 Force max component initial, final = 0.0680616 0.0122621 Final line search alpha, max atom move = 2.48878e-05 3.05176e-07 Iterations, force evaluations = 16 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02856 | 0.02856 | 0.02856 | 0.0 | 69.22 Neigh | 0.0081871 | 0.0081871 | 0.0081871 | 0.0 | 19.84 Comm | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.00303 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590 -234.24757 -234.24757 5.7455147 7.3925619 5.1993266 4.6446556 -234.24757 0 1600 -234.24757 -234.24757 5.3203022 6.9425757 4.7777674 4.2405635 -234.24757 0 1637 -234.24757 -234.24757 5.3180533 6.9401908 4.7755391 4.2384302 -234.24757 0 Loop time of 0.185194 on 1 procs for 47 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247567545 -234.247567561 -234.247567561 Force two-norm initial, final = 0.0247869 0.023351 Force max component initial, final = 0.0162418 0.015248 Final line search alpha, max atom move = 2.00142e-05 3.05176e-07 Iterations, force evaluations = 47 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12644 | 0.12644 | 0.12644 | 0.0 | 68.27 Neigh | 0.038564 | 0.038564 | 0.038564 | 0.0 | 20.82 Comm | 0.0067985 | 0.0067985 | 0.0067985 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.10 Other | | 0.0132 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 94 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 : 1637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637 -234.24707 -234.24707 10.438151 9.6106297 8.2174531 13.486372 -234.24707 0 1638 -234.24707 -234.24707 10.438151 9.6106297 8.2174531 13.486372 -234.24707 0 Loop time of 0.013618 on 1 procs for 1 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247066616 -234.247066616 -234.247066616 Force two-norm initial, final = 0.0432457 0.0432457 Force max component initial, final = 0.0296303 0.0296303 Final line search alpha, max atom move = 5.14973e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011465 | 0.011465 | 0.011465 | 0.0 | 84.19 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 4.99 Comm | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001083 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638 -234.24663 -234.24663 14.957151 12.044017 11.218336 21.609099 -234.24663 0 1657 -234.24671 -234.24671 1.9277678 5.3271476 -1.25214 1.7082958 -234.24671 0 Loop time of 0.053036 on 1 procs for 19 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246627236 -234.246709603 -234.246709603 Force two-norm initial, final = 0.0625197 0.0146704 Force max component initial, final = 0.0474763 0.0117044 Final line search alpha, max atom move = 5.21474e-05 6.10352e-07 Iterations, force evaluations = 19 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03745 | 0.03745 | 0.03745 | 0.0 | 70.61 Neigh | 0.0095944 | 0.0095944 | 0.0095944 | 0.0 | 18.09 Comm | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.004034 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657 -234.24635 -234.24635 5.7397233 7.4294595 1.2458702 8.5438401 -234.24635 0 1658 -234.24635 -234.24635 5.7397233 7.4294595 1.2458702 8.5438401 -234.24635 0 Loop time of 0.0159049 on 1 procs for 1 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 = -234.246352541 -234.246352541 -234.246352541 Force two-norm initial, final = 0.0269225 0.0269225 Force max component initial, final = 0.0187719 0.0187719 Final line search alpha, max atom move = 1.62571e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013057 | 0.013057 | 0.013057 | 0.0 | 82.10 Neigh | 0.000983 | 0.000983 | 0.000983 | 0.0 | 6.18 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001375 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658 -234.24606 -234.24606 8.9984058 9.2675939 3.3235842 14.404039 -234.24606 0 1659 -234.24606 -234.24606 8.9984058 9.2675939 3.3235842 14.404039 -234.24606 0 Loop time of 0.014421 on 1 procs for 1 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246056915 -234.246056915 -234.246056915 Force two-norm initial, final = 0.0402702 0.0402702 Force max component initial, final = 0.0316474 0.0316474 Final line search alpha, max atom move = 4.82149e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012215 | 0.012215 | 0.012215 | 0.0 | 84.71 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 4.65 Comm | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001111 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659 -234.24582 -234.24582 11.522669 10.708428 4.903624 18.955955 -234.24582 0 1660 -234.24582 -234.24582 11.522669 10.708428 4.903624 18.955955 -234.24582 0 Loop time of 0.018188 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245823794 -234.245823794 -234.245823794 Force two-norm initial, final = 0.0510957 0.0510957 Force max component initial, final = 0.0416486 0.0416486 Final line search alpha, max atom move = 3.6637e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015035 | 0.015035 | 0.015035 | 0.0 | 82.66 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 5.29 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.25 Other | | 0.001614 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 1660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660 -234.24565 -234.24565 13.337091 11.745411 6.0652329 22.20063 -234.24565 0 1661 -234.24565 -234.24565 13.337091 11.745411 6.0652329 22.20063 -234.24565 0 Loop time of 0.0165408 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245654058 -234.245654058 -234.245654058 Force two-norm initial, final = 0.0589592 0.0589592 Force max component initial, final = 0.0487775 0.0487775 Final line search alpha, max atom move = 3.12824e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013664 | 0.013664 | 0.013664 | 0.0 | 82.61 Neigh | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 6.01 Comm | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001358 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 1661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661 -234.24555 -234.24555 14.51559 12.459433 6.7544385 24.332897 -234.24555 0 1662 -234.24555 -234.24555 14.51559 12.459433 6.7544385 24.332897 -234.24555 0 Loop time of 0.018317 on 1 procs for 1 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245548043 -234.245548043 -234.245548043 Force two-norm initial, final = 0.06416 0.06416 Force max component initial, final = 0.0534624 0.0534624 Final line search alpha, max atom move = 2.85412e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015155 | 0.015155 | 0.015155 | 0.0 | 82.74 Neigh | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 5.41 Comm | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001601 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 1662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662 -234.24551 -234.24551 14.824614 12.553647 6.9632441 24.95695 -234.24551 0 1663 -234.24551 -234.24551 14.824614 12.553647 6.9632441 24.95695 -234.24551 0 Loop time of 0.012053 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245506361 -234.245506361 -234.245506361 Force two-norm initial, final = 0.0656126 0.0656126 Force max component initial, final = 0.0548335 0.0548335 Final line search alpha, max atom move = 2.78275e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010185 | 0.010185 | 0.010185 | 0.0 | 84.50 Neigh | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 5.48 Comm | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.05 Other | | 0.0008707 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 1663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663 -234.24553 -234.24553 14.539097 12.427192 6.7343431 24.455755 -234.24553 0 1664 -234.24553 -234.24553 14.539097 12.427192 6.7343431 24.455755 -234.24553 0 Loop time of 0.0141881 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245529248 -234.245529248 -234.245529248 Force two-norm initial, final = 0.064458 0.064458 Force max component initial, final = 0.0537323 0.0537323 Final line search alpha, max atom move = 2.83978e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011999 | 0.011999 | 0.011999 | 0.0 | 84.57 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 4.91 Comm | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.001082 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 1664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664 -234.24562 -234.24562 13.427952 11.704814 6.0345888 22.544453 -234.24562 0 1665 -234.24562 -234.24562 13.427952 11.704814 6.0345888 22.544453 -234.24562 0 Loop time of 0.018496 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24561648 -234.24561648 -234.24561648 Force two-norm initial, final = 0.0597823 0.0597823 Force max component initial, final = 0.0495329 0.0495329 Final line search alpha, max atom move = 3.08053e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015047 | 0.015047 | 0.015047 | 0.0 | 81.35 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 7.10 Comm | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001556 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 1665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665 -234.24577 -234.24577 11.624052 10.633618 4.8529446 19.385594 -234.24577 0 1666 -234.24577 -234.24577 11.624052 10.633618 4.8529446 19.385594 -234.24577 0 Loop time of 0.015306 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245767553 -234.245767553 -234.245767553 Force two-norm initial, final = 0.0521955 0.0521955 Force max component initial, final = 0.0425925 0.0425925 Final line search alpha, max atom move = 3.5825e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012585 | 0.012585 | 0.012585 | 0.0 | 82.23 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 6.38 Comm | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001277 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 1666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666 -234.24598 -234.24598 9.1440215 9.1840298 3.2521664 14.995868 -234.24598 0 1667 -234.24598 -234.24598 9.1440215 9.1840298 3.2521664 14.995868 -234.24598 0 Loop time of 0.0156391 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.245981984 -234.245981984 -234.245981984 Force two-norm initial, final = 0.0418916 0.0418916 Force max component initial, final = 0.0329478 0.0329478 Final line search alpha, max atom move = 4.63121e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013308 | 0.013308 | 0.013308 | 0.0 | 85.09 Neigh | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 4.17 Comm | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001223 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667 -234.24626 -234.24626 5.9411919 7.3184678 1.1623755 9.3427323 -234.24626 0 1668 -234.24626 -234.24626 5.9411919 7.3184678 1.1623755 9.3427323 -234.24626 0 Loop time of 0.01666 on 1 procs for 1 steps with 116 atoms 120.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246258946 -234.246258946 -234.246258946 Force two-norm initial, final = 0.0292933 0.0292933 Force max component initial, final = 0.0205271 0.0205271 Final line search alpha, max atom move = 7.43347e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013652 | 0.013652 | 0.013652 | 0.0 | 81.94 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 6.42 Comm | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001429 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668 -234.2466 -234.2466 2.1436617 5.1988109 -1.3553319 2.5875061 -234.2466 0 1669 -234.2466 -234.2466 2.1436617 5.1988109 -1.3553319 2.5875061 -234.2466 0 Loop time of 0.0115321 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246597482 -234.246597482 -234.246597482 Force two-norm initial, final = 0.0177615 0.0177615 Force max component initial, final = 0.0114224 0.0114224 Final line search alpha, max atom move = 2.67172e-05 3.05176e-07 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010283 | 0.010283 | 0.010283 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.17 Other | | 0.0009246 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669 -234.247 -234.247 -2.3539331 2.6947909 -4.3673981 -5.3891921 -234.247 0 1683 -234.24703 -234.24703 2.7985211 0.52179401 0.45565163 7.4181176 -234.24703 0 Loop time of 0.0350189 on 1 procs for 14 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.246996355 -234.247026497 -234.247026497 Force two-norm initial, final = 0.020126 0.0173022 Force max component initial, final = 0.0118407 0.0162988 Final line search alpha, max atom move = 3.78791e-05 6.17384e-07 Iterations, force evaluations = 14 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023217 | 0.023217 | 0.023217 | 0.0 | 66.30 Neigh | 0.0080886 | 0.0080886 | 0.0080886 | 0.0 | 23.10 Comm | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002399 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 18 Dangerous builds = 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 : 1683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683 -234.24749 -234.24749 -2.2331782 -2.1659168 -2.9843726 -1.5492452 -234.24749 0 1693 -234.2475 -234.2475 2.1550254 2.1875371 2.2329928 2.0445464 -234.2475 0 Loop time of 0.0176921 on 1 procs for 10 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247486244 -234.247499711 -234.247499711 Force two-norm initial, final = 0.0113097 0.0108264 Force max component initial, final = 0.00655695 0.00490605 Final line search alpha, max atom move = 6.10352e-05 2.99441e-07 Iterations, force evaluations = 10 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015246 | 0.015246 | 0.015246 | 0.0 | 86.17 Neigh | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 3.80 Comm | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001288 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693 -234.24803 -234.24803 -3.4749008 -0.71849369 -1.6383396 -8.067869 -234.24803 0 1696 -234.24803 -234.24803 0.74655404 1.4120937 1.1350758 -0.30750746 -234.24803 0 Loop time of 0.017019 on 1 procs for 3 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24803022 -234.248031063 -234.248031063 Force two-norm initial, final = 0.0188334 0.00642426 Force max component initial, final = 0.0177257 0.00310243 Final line search alpha, max atom move = 0.000244141 7.57429e-07 Iterations, force evaluations = 3 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013788 | 0.013788 | 0.013788 | 0.0 | 81.01 Neigh | 0.001328 | 0.001328 | 0.001328 | 0.0 | 7.80 Comm | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001378 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696 -234.24862 -234.24862 -5.3706418 -1.5947644 -3.2053874 -11.311774 -234.24862 0 1699 -234.24862 -234.24862 0.6142565 1.2900024 0.87642544 -0.32365833 -234.24862 0 Loop time of 0.0192499 on 1 procs for 3 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248618694 -234.24861971 -234.24861971 Force two-norm initial, final = 0.0270799 0.00810511 Force max component initial, final = 0.0248525 0.00283414 Final line search alpha, max atom move = 0.00012207 3.45965e-07 Iterations, force evaluations = 3 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015492 | 0.015492 | 0.015492 | 0.0 | 80.48 Neigh | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 8.07 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001604 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699 -234.24926 -234.24926 -5.9833154 -1.8510345 -3.8857974 -12.213114 -234.24926 0 1700 -234.24926 -234.24926 3.4464772 6.1965303 4.7605943 -0.61769308 -234.24926 0 1705 -234.24927 -234.24927 5.0799543 -1.1121469 2.1948044 14.157206 -234.24927 0 Loop time of 0.0271039 on 1 procs for 6 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249263825 -234.249266847 -234.249266847 Force two-norm initial, final = 0.0309657 0.0337025 Force max component initial, final = 0.0268325 0.0311047 Final line search alpha, max atom move = 9.81123e-06 3.05176e-07 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021444 | 0.021444 | 0.021444 | 0.0 | 79.12 Neigh | 0.0025856 | 0.0025856 | 0.0025856 | 0.0 | 9.54 Comm | 0.000844 | 0.000844 | 0.000844 | 0.0 | 3.11 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002185 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705 -234.24997 -234.24997 -1.9243942 -4.2308196 -3.041145 1.498782 -234.24997 0 1722 -234.25003 -234.25003 2.4483175 1.986142 3.4055643 1.9532462 -234.25003 0 Loop time of 0.0347662 on 1 procs for 17 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.249967277 -234.250033158 -234.250033158 Force two-norm initial, final = 0.0212406 0.0106821 Force max component initial, final = 0.00929496 0.00748179 Final line search alpha, max atom move = 6.10352e-05 4.56652e-07 Iterations, force evaluations = 17 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025909 | 0.025909 | 0.025909 | 0.0 | 74.52 Neigh | 0.005022 | 0.005022 | 0.005022 | 0.0 | 14.45 Comm | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.11 Other | | 0.002635 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722 -234.25082 -234.25082 -4.9883187 -1.1265296 -2.2673335 -11.571093 -234.25082 0 1734 -234.25084 -234.25084 1.7849495 -1.1310088 1.6708535 4.8150038 -234.25084 0 Loop time of 0.043786 on 1 procs for 12 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.250821888 -234.250840483 -234.250840483 Force two-norm initial, final = 0.0278434 0.0124479 Force max component initial, final = 0.025421 0.0105785 Final line search alpha, max atom move = 5.76975e-05 6.10352e-07 Iterations, force evaluations = 12 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031467 | 0.031467 | 0.031467 | 0.0 | 71.87 Neigh | 0.0073805 | 0.0073805 | 0.0073805 | 0.0 | 16.86 Comm | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.003371 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734 -234.2517 -234.2517 -6.0269117 -4.1533982 -4.4756833 -9.4516537 -234.2517 0 1747 -234.25173 -234.25173 7.8153959 -1.4674055 14.828049 10.085544 -234.25173 0 Loop time of 0.0357871 on 1 procs for 13 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 = -234.251704547 -234.251726848 -234.251726848 Force two-norm initial, final = 0.0258901 0.0397134 Force max component initial, final = 0.0207643 0.0325757 Final line search alpha, max atom move = 5.229e-06 1.70338e-07 Iterations, force evaluations = 13 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024753 | 0.024753 | 0.024753 | 0.0 | 69.17 Neigh | 0.0070672 | 0.0070672 | 0.0070672 | 0.0 | 19.75 Comm | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002675 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747 -234.25266 -234.25266 -0.32292366 -4.381905 8.2402574 -4.8271234 -234.25266 0 1751 -234.25266 -234.25266 -5.9299016 -5.50973 -5.422387 -6.8575877 -234.25266 0 Loop time of 0.0256751 on 1 procs for 4 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25265923 -234.252660806 -234.252660806 Force two-norm initial, final = 0.025215 0.0248357 Force max component initial, final = 0.0181024 0.0150653 Final line search alpha, max atom move = 1.52021e-05 2.29024e-07 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020145 | 0.020145 | 0.020145 | 0.0 | 78.46 Neigh | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 9.85 Comm | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002175 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 -234.25364 -234.25364 -14.272799 -8.219515 -12.399389 -22.199492 -234.25364 0 1762 -234.25369 -234.25369 10.178933 10.056376 3.1851645 17.29526 -234.25369 0 Loop time of 0.032939 on 1 procs for 11 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.253642752 -234.25369345 -234.25369345 Force two-norm initial, final = 0.0612174 0.0449485 Force max component initial, final = 0.0487691 0.0379956 Final line search alpha, max atom move = 4.01593e-06 1.52588e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023673 | 0.023673 | 0.023673 | 0.0 | 71.87 Neigh | 0.0057175 | 0.0057175 | 0.0057175 | 0.0 | 17.36 Comm | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002337 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 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 : 1762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762 -234.25477 -234.25477 1.4857279 7.5171345 -4.3029731 1.2430225 -234.25477 0 1763 -234.25477 -234.25477 1.4857279 7.5171345 -4.3029731 1.2430225 -234.25477 0 Loop time of 0.0169058 on 1 procs for 1 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.254769973 -234.254769973 -234.254769973 Force two-norm initial, final = 0.0213709 0.0213709 Force max component initial, final = 0.0165131 0.0165131 Final line search alpha, max atom move = 1.84808e-05 3.05176e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014944 | 0.014944 | 0.014944 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001503 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 1763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763 -234.25589 -234.25589 -7.3629341 5.2222229 -12.151462 -15.159563 -234.25589 0 1767 -234.2559 -234.2559 6.2415157 -2.099325 9.3784072 11.445465 -234.2559 0 Loop time of 0.0203581 on 1 procs for 4 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.255892349 -234.255895955 -234.255895955 Force two-norm initial, final = 0.0470519 0.0364251 Force max component initial, final = 0.0333014 0.0251431 Final line search alpha, max atom move = 6.49663e-06 1.63345e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016134 | 0.016134 | 0.016134 | 0.0 | 79.25 Neigh | 0.002063 | 0.002063 | 0.002063 | 0.0 | 10.13 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001528 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767 -234.25707 -234.25707 -2.6677608 -4.107922 1.2581969 -5.1535573 -234.25707 0 1787 -234.25721 -234.25721 7.8821554 7.6744717 4.9183137 11.053681 -234.25721 0 Loop time of 0.0486271 on 1 procs for 20 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.257065338 -234.257207808 -234.257207808 Force two-norm initial, final = 0.0276219 0.0323205 Force max component initial, final = 0.0113206 0.0242812 Final line search alpha, max atom move = 1.12628e-05 2.73474e-07 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0359 | 0.0359 | 0.0359 | 0.0 | 73.83 Neigh | 0.0071993 | 0.0071993 | 0.0071993 | 0.0 | 14.81 Comm | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003863 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 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 : 1787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787 -234.25849 -234.25849 -1.3538858 5.9430986 -3.7994676 -6.2052886 -234.25849 0 1789 -234.25849 -234.25849 6.4228147 5.7148531 5.5979857 7.9556052 -234.25849 0 Loop time of 0.0158808 on 1 procs for 2 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.258485433 -234.258486082 -234.258486082 Force two-norm initial, final = 0.0251341 0.0285739 Force max component initial, final = 0.0136305 0.0174754 Final line search alpha, max atom move = 1.05726e-05 1.84761e-07 Iterations, force evaluations = 2 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013095 | 0.013095 | 0.013095 | 0.0 | 82.46 Neigh | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 6.23 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001299 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789 -234.2598 -234.2598 -2.8422413 4.2595725 -3.4195087 -9.3667879 -234.2598 0 1800 -234.25989 -234.25989 -2.8820319 0.59840648 -6.26396 -2.9805423 -234.25989 0 1804 -234.25989 -234.25989 11.059263 0.48437591 16.557534 16.13588 -234.25989 0 Loop time of 0.0418952 on 1 procs for 15 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.25980446 -234.25989346 -234.25989346 Force two-norm initial, final = 0.0325547 0.051547 Force max component initial, final = 0.0205747 0.0363693 Final line search alpha, max atom move = 2.43096e-06 8.84123e-08 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03039 | 0.03039 | 0.03039 | 0.0 | 72.54 Neigh | 0.0068915 | 0.0068915 | 0.0068915 | 0.0 | 16.45 Comm | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 3.39 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.10 Other | | 0.003134 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 16 Dangerous builds = 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 : 1804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804 -234.26131 -234.26131 1.5468637 -0.62484119 6.976532 -1.7110998 -234.26131 0 1809 -234.26132 -234.26132 7.4927086 11.002045 13.316914 -1.8408333 -234.26132 0 Loop time of 0.0230601 on 1 procs for 5 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26131452 -234.261316556 -234.261316556 Force two-norm initial, final = 0.0195689 0.0397835 Force max component initial, final = 0.0153238 0.0292501 Final line search alpha, max atom move = 7.11741e-06 2.08185e-07 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01836 | 0.01836 | 0.01836 | 0.0 | 79.62 Neigh | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 9.02 Comm | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001892 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809 -234.26277 -234.26277 -2.0365206 10.131231 3.4546616 -19.695455 -234.26277 0 1819 -234.26286 -234.26286 6.6123061 9.4032122 3.1210054 7.3127005 -234.26286 0 Loop time of 0.0264149 on 1 procs for 10 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.262771953 -234.26286014 -234.26286014 Force two-norm initial, final = 0.0524501 0.0293395 Force max component initial, final = 0.0432602 0.0206532 Final line search alpha, max atom move = 1.14744e-05 2.36983e-07 Iterations, force evaluations = 10 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019558 | 0.019558 | 0.019558 | 0.0 | 74.04 Neigh | 0.0039461 | 0.0039461 | 0.0039461 | 0.0 | 14.94 Comm | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001978 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819 -234.26442 -234.26442 -3.1117753 8.9004937 -7.2647357 -10.971084 -234.26442 0 1822 -234.26442 -234.26442 6.2808652 9.2172843 4.1245101 5.5008011 -234.26442 0 Loop time of 0.01651 on 1 procs for 3 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.264417179 -234.264419512 -234.264419512 Force two-norm initial, final = 0.0365379 0.0274751 Force max component initial, final = 0.0240969 0.0202438 Final line search alpha, max atom move = 1.5075e-05 3.05176e-07 Iterations, force evaluations = 3 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01396 | 0.01396 | 0.01396 | 0.0 | 84.56 Neigh | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 5.10 Comm | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.14 Other | | 0.001233 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822 -234.266 -234.266 -3.3446789 9.0367854 -6.4923409 -12.578481 -234.266 0 1834 -234.26602 -234.26602 4.6304933 -6.2986349 12.50661 7.6835049 -234.26602 0 Loop time of 0.031939 on 1 procs for 12 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 = -234.266004753 -234.266023393 -234.266023393 Force two-norm initial, final = 0.04024 0.0379514 Force max component initial, final = 0.0276268 0.0274701 Final line search alpha, max atom move = 6.57916e-06 1.8073e-07 Iterations, force evaluations = 12 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025192 | 0.025192 | 0.025192 | 0.0 | 78.88 Neigh | 0.0033677 | 0.0033677 | 0.0033677 | 0.0 | 10.54 Comm | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002386 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834 -234.26764 -234.26764 -4.9866836 -6.122212 1.5963141 -10.434153 -234.26764 0 1844 -234.26776 -234.26776 13.390955 8.1150455 18.338311 13.719509 -234.26776 0 Loop time of 0.027123 on 1 procs for 10 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.267640634 -234.267756044 -234.267756044 Force two-norm initial, final = 0.0344379 0.0547363 Force max component initial, final = 0.0229167 0.0402746 Final line search alpha, max atom move = 2.95769e-06 1.1912e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022023 | 0.022023 | 0.022023 | 0.0 | 81.20 Neigh | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 7.48 Comm | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.13 Other | | 0.002231 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844 -234.26946 -234.26946 3.6777117 8.5619251 6.9864215 -4.5152115 -234.26946 0 1845 -234.26946 -234.26946 3.6777117 8.5619251 6.9864215 -4.5152115 -234.26946 0 Loop time of 0.01298 on 1 procs for 1 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.26945657 -234.26945657 -234.26945657 Force two-norm initial, final = 0.0302302 0.0302302 Force max component initial, final = 0.0188038 0.0188038 Final line search alpha, max atom move = 8.11472e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011524 | 0.011524 | 0.011524 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.15 Other | | 0.001044 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845 -234.27117 -234.27117 -5.9798176 9.3668916 -4.6724103 -22.633934 -234.27117 0 1864 -234.27138 -234.27138 9.2219801 12.450616 10.604531 4.6107931 -234.27138 0 Loop time of 0.042964 on 1 procs for 19 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.271169388 -234.271383262 -234.271383262 Force two-norm initial, final = 0.058815 0.0390791 Force max component initial, final = 0.049709 0.0273427 Final line search alpha, max atom move = 4.27662e-06 1.16934e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028389 | 0.028389 | 0.028389 | 0.0 | 66.08 Neigh | 0.010102 | 0.010102 | 0.010102 | 0.0 | 23.51 Comm | 0.0015924 | 0.0015924 | 0.0015924 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002848 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 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 : 1864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864 -234.27317 -234.27317 -0.45092352 13.601425 -1.4257898 -13.528406 -234.27317 0 1866 -234.27318 -234.27318 1.9227176 0.1367636 -0.12436635 5.7557555 -234.27318 0 Loop time of 0.0169921 on 1 procs for 2 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.273169354 -234.273176092 -234.273176092 Force two-norm initial, final = 0.0462076 0.0224565 Force max component initial, final = 0.0298705 0.012641 Final line search alpha, max atom move = 1.52588e-05 1.92887e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013983 | 0.013983 | 0.013983 | 0.0 | 82.29 Neigh | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 6.25 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001449 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866 -234.27497 -234.27497 -7.739755 1.5453935 -12.451437 -12.313222 -234.27497 0 1875 -234.27509 -234.27509 7.5342003 4.4398618 1.4421643 16.720575 -234.27509 0 Loop time of 0.0356278 on 1 procs for 9 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.274965937 -234.275085468 -234.275085468 Force two-norm initial, final = 0.0469213 0.0395945 Force max component initial, final = 0.0273448 0.0367211 Final line search alpha, max atom move = 4.15532e-06 1.52588e-07 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025962 | 0.025962 | 0.025962 | 0.0 | 72.87 Neigh | 0.0056474 | 0.0056474 | 0.0056474 | 0.0 | 15.85 Comm | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.002775 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875 -234.27694 -234.27694 -2.0614588 6.2252352 -11.221095 -1.188517 -234.27694 0 1883 -234.27701 -234.27701 11.888149 -32.546024 42.295939 25.914532 -234.27701 0 Loop time of 0.039825 on 1 procs for 8 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 = -234.276938232 -234.277006301 -234.277006301 Force two-norm initial, final = 0.0319174 0.130691 Force max component initial, final = 0.0246419 0.0928975 Final line search alpha, max atom move = 4.10635e-07 3.8147e-08 Iterations, force evaluations = 8 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031127 | 0.031127 | 0.031127 | 0.0 | 78.16 Neigh | 0.0039868 | 0.0039868 | 0.0039868 | 0.0 | 10.01 Comm | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.003423 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883 -234.2789 -234.2789 2.3014402 -30.469729 29.276587 8.0974636 -234.2789 0 1884 -234.2789 -234.2789 2.3014402 -30.469729 29.276587 8.0974636 -234.2789 0 Loop time of 0.013196 on 1 procs for 1 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.278897911 -234.278897911 -234.278897911 Force two-norm initial, final = 0.0952754 0.0952754 Force max component initial, final = 0.0669103 0.0669103 Final line search alpha, max atom move = 1.14024e-06 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011859 | 0.011859 | 0.011859 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.001002 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884 -234.28077 -234.28077 -7.114798 -28.166914 16.108245 -9.2857245 -234.28077 0 1886 -234.28077 -234.28077 19.113893 10.901047 28.091487 18.349144 -234.28077 0 Loop time of 0.0145509 on 1 procs for 2 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.280768978 -234.280772114 -234.280772114 Force two-norm initial, final = 0.0763872 0.0796638 Force max component initial, final = 0.0618534 0.0616814 Final line search alpha, max atom move = 1.54439e-06 9.52604e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012927 | 0.012927 | 0.012927 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.001237 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886 -234.28262 -234.28262 10.036884 13.496022 14.950546 1.6640856 -234.28262 0 1888 -234.28262 -234.28262 7.4845811 10.723203 12.134625 -0.40408424 -234.28262 0 Loop time of 0.0144908 on 1 procs for 2 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.282615493 -234.282615703 -234.282615703 Force two-norm initial, final = 0.0513355 0.0439417 Force max component initial, final = 0.0328289 0.0266457 Final line search alpha, max atom move = 5.72656e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012968 | 0.012968 | 0.012968 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001136 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888 -234.28442 -234.28442 -1.4621769 13.591806 -1.1890841 -16.789253 -234.28442 0 1890 -234.28443 -234.28443 7.9129407 3.2891741 5.218817 15.230831 -234.28443 0 Loop time of 0.0187991 on 1 procs for 2 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.284423845 -234.284429001 -234.284429001 Force two-norm initial, final = 0.0580341 0.0489737 Force max component initial, final = 0.0368666 0.0334466 Final line search alpha, max atom move = 2.72703e-06 9.12098e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015601 | 0.015601 | 0.015601 | 0.0 | 82.99 Neigh | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 5.29 Comm | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001579 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890 -234.2862 -234.2862 -0.80305211 6.3893631 -8.1945904 -0.60392908 -234.2862 0 1896 -234.28651 -234.28651 17.684642 15.390798 17.781712 19.881415 -234.28651 0 Loop time of 0.021909 on 1 procs for 6 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.286197627 -234.286511717 -234.286511717 Force two-norm initial, final = 0.0465565 0.0699546 Force max component initial, final = 0.0179937 0.0436545 Final line search alpha, max atom move = 2.20674e-06 9.63341e-08 Iterations, force evaluations = 6 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017421 | 0.017421 | 0.017421 | 0.0 | 79.51 Neigh | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 9.60 Comm | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001695 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896 -234.28833 -234.28833 9.1839531 19.106759 4.0296442 4.4154565 -234.28833 0 1897 -234.28833 -234.28833 9.1839531 19.106759 4.0296442 4.4154565 -234.28833 0 Loop time of 0.0134048 on 1 procs for 1 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.288326235 -234.288326235 -234.288326235 Force two-norm initial, final = 0.0484602 0.0484602 Force max component initial, final = 0.0419526 0.0419526 Final line search alpha, max atom move = 3.63715e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011926 | 0.011926 | 0.011926 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.11 Other | | 0.001098 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897 -234.29008 -234.29008 0.99785388 23.142129 -9.7953348 -10.353233 -234.29008 0 1900 -234.2901 -234.2901 -16.610499 -15.574917 7.1036024 -41.360184 -234.2901 0 1905 -234.29032 -234.29032 20.017903 29.825652 21.412011 8.8160476 -234.29032 0 Loop time of 0.0239229 on 1 procs for 8 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.290075084 -234.290317103 -234.290317103 Force two-norm initial, final = 0.0646262 0.0849263 Force max component initial, final = 0.0508131 0.0654837 Final line search alpha, max atom move = 8.82175e-07 5.77681e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018846 | 0.018846 | 0.018846 | 0.0 | 78.78 Neigh | 0.0025551 | 0.0025551 | 0.0025551 | 0.0 | 10.68 Comm | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 2.96 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001778 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905 -234.29208 -234.29208 12.209271 34.592792 7.3642001 -5.3291799 -234.29208 0 1906 -234.29208 -234.29208 12.209271 34.592792 7.3642001 -5.3291799 -234.29208 0 Loop time of 0.015116 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.292079046 -234.292079046 -234.292079046 Force two-norm initial, final = 0.0800978 0.0800978 Force max component initial, final = 0.0759517 0.0759517 Final line search alpha, max atom move = 1.00451e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013427 | 0.013427 | 0.013427 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.14 Other | | 0.001247 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906 -234.29375 -234.29375 4.7518462 39.714 -6.757139 -18.701323 -234.29375 0 1910 -234.29377 -234.29377 6.9507509 7.5318194 7.2193979 6.1010355 -234.29377 0 Loop time of 0.0182221 on 1 procs for 4 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293749699 -234.293769602 -234.293769602 Force two-norm initial, final = 0.0988078 0.0309188 Force max component initial, final = 0.0871958 0.0165344 Final line search alpha, max atom move = 1.05807e-05 1.74946e-07 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013818 | 0.013818 | 0.013818 | 0.0 | 75.83 Neigh | 0.0026052 | 0.0026052 | 0.0026052 | 0.0 | 14.30 Comm | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Other | | 0.00122 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910 -234.29534 -234.29534 0.076941766 13.164812 -6.7417315 -6.192255 -234.29534 0 1921 -234.29553 -234.29553 1.4277394 5.6782688 1.6425504 -3.0376009 -234.29553 0 Loop time of 0.031333 on 1 procs for 11 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.295343638 -234.295528044 -234.295528044 Force two-norm initial, final = 0.0396514 0.0267069 Force max component initial, final = 0.0289044 0.0124667 Final line search alpha, max atom move = 1.22396e-05 1.52588e-07 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023465 | 0.023465 | 0.023465 | 0.0 | 74.89 Neigh | 0.0046439 | 0.0046439 | 0.0046439 | 0.0 | 14.82 Comm | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002198 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 1921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921 -234.29705 -234.29705 -4.9762763 12.061551 -12.492986 -14.497394 -234.29705 0 1934 -234.29713 -234.29713 6.0854106 5.2187408 6.8751827 6.1623083 -234.29713 0 Loop time of 0.0325429 on 1 procs for 13 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.297046195 -234.297125743 -234.297125743 Force two-norm initial, final = 0.0533389 0.0265445 Force max component initial, final = 0.03183 0.0150953 Final line search alpha, max atom move = 1.31703e-05 1.9881e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023992 | 0.023992 | 0.023992 | 0.0 | 73.73 Neigh | 0.0051837 | 0.0051837 | 0.0051837 | 0.0 | 15.93 Comm | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.00228 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934 -234.2985 -234.2985 0.24992776 12.091252 -7.0722449 -4.2692242 -234.2985 0 1942 -234.29857 -234.29857 9.4169219 9.7977189 16.343264 2.1097828 -234.29857 0 Loop time of 0.030057 on 1 procs for 8 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.298500631 -234.298565415 -234.298565415 Force two-norm initial, final = 0.0357883 0.044818 Force max component initial, final = 0.0265464 0.0358833 Final line search alpha, max atom move = 3.54648e-06 1.27259e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022773 | 0.022773 | 0.022773 | 0.0 | 75.76 Neigh | 0.0039809 | 0.0039809 | 0.0039809 | 0.0 | 13.24 Comm | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.12 Other | | 0.002321 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942 -234.29983 -234.29983 4.2725173 17.50691 2.4479442 -7.1373022 -234.29983 0 1946 -234.29983 -234.29983 6.8318331 7.2664335 7.2558845 5.9731814 -234.29983 0 Loop time of 0.0175779 on 1 procs for 4 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.299825774 -234.29983181 -234.29983181 Force two-norm initial, final = 0.0440992 0.0295042 Force max component initial, final = 0.0384357 0.0159523 Final line search alpha, max atom move = 1.20153e-05 1.91671e-07 Iterations, force evaluations = 4 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013871 | 0.013871 | 0.013871 | 0.0 | 78.91 Neigh | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 10.92 Comm | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.00125 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946 -234.30093 -234.30093 2.4102987 15.565649 -6.359687 -1.9750659 -234.30093 0 1951 -234.30094 -234.30094 5.7132954 10.721401 5.5114561 0.90702924 -234.30094 0 Loop time of 0.0169542 on 1 procs for 5 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.300933625 -234.300937472 -234.300937472 Force two-norm initial, final = 0.0396112 0.0297977 Force max component initial, final = 0.0341736 0.0235373 Final line search alpha, max atom move = 1.29656e-05 3.05176e-07 Iterations, force evaluations = 5 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013967 | 0.013967 | 0.013967 | 0.0 | 82.38 Neigh | 0.001343 | 0.001343 | 0.001343 | 0.0 | 7.92 Comm | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001138 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 4 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 : 1951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951 -234.30187 -234.30187 1.985173 19.691566 -7.9572145 -5.7788325 -234.30187 0 1971 -234.30202 -234.30202 0.22990791 -0.97009378 0.67308338 0.98673412 -234.30202 0 Loop time of 0.0493801 on 1 procs for 20 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.301867189 -234.302022294 -234.302022294 Force two-norm initial, final = 0.050408 0.0102364 Force max component initial, final = 0.0432315 0.00272711 Final line search alpha, max atom move = 6.10352e-05 1.66449e-07 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035697 | 0.035697 | 0.035697 | 0.0 | 72.29 Neigh | 0.0081539 | 0.0081539 | 0.0081539 | 0.0 | 16.51 Comm | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003793 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 1971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971 -234.30278 -234.30278 -2.734486 8.783663 -12.634842 -4.3522787 -234.30278 0 1975 -234.30278 -234.30278 0.12104852 1.2845384 -1.2067301 0.28533727 -234.30278 0 Loop time of 0.0266349 on 1 procs for 4 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.302778394 -234.302780434 -234.302780434 Force two-norm initial, final = 0.0364467 0.0105218 Force max component initial, final = 0.027739 0.00281998 Final line search alpha, max atom move = 6.10352e-05 1.72118e-07 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02252 | 0.02252 | 0.02252 | 0.0 | 84.55 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 3.97 Comm | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002311 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 1975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975 -234.30333 -234.30333 -1.8971497 11.778346 -14.060685 -3.4091099 -234.30333 0 1979 -234.30333 -234.30333 2.3499795 3.7350871 0.75268424 2.5621671 -234.30333 0 Loop time of 0.020896 on 1 procs for 4 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303333285 -234.303333803 -234.303333803 Force two-norm initial, final = 0.0422264 0.014375 Force max component initial, final = 0.0308691 0.00819959 Final line search alpha, max atom move = 3.05176e-05 2.50232e-07 Iterations, force evaluations = 4 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017517 | 0.017517 | 0.017517 | 0.0 | 83.83 Neigh | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 4.68 Comm | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001783 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 1979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979 -234.30367 -234.30367 1.0008221 14.842451 -11.967008 0.12702316 -234.30367 0 1980 -234.30367 -234.30367 1.0008221 14.842451 -11.967008 0.12702316 -234.30367 0 Loop time of 0.0190239 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303668329 -234.303668329 -234.303668329 Force two-norm initial, final = 0.0432141 0.0432141 Force max component initial, final = 0.0325851 0.0325851 Final line search alpha, max atom move = 4.68275e-06 1.52588e-07 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016797 | 0.016797 | 0.016797 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.14 Other | | 0.001682 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 1980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980 -234.30377 -234.30377 0.68727723 26.711711 -24.188917 -0.46096145 -234.30377 0 1983 -234.30377 -234.30377 2.2642663 2.5040639 1.8336311 2.4551041 -234.30377 0 Loop time of 0.0138798 on 1 procs for 3 steps with 116 atoms 115.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.303768858 -234.303771559 -234.303771559 Force two-norm initial, final = 0.0798655 0.0139014 Force max component initial, final = 0.0586429 0.00549677 Final line search alpha, max atom move = 6.10352e-05 3.35496e-07 Iterations, force evaluations = 3 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011873 | 0.011873 | 0.011873 | 0.0 | 85.54 Neigh | 0.000664 | 0.000664 | 0.000664 | 0.0 | 4.78 Comm | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.000963 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 0:00:05 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.94936 4.94936 4.94936 Created orthogonal box = (0 0 0) to (6.0617 3.49972 165.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.08226 6.99945 8.57254 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 = 9.82562 ghost atom cutoff = 9.82562 binsize = 4.91281, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -233.75066 -233.75066 953.79069 -28.145036 -28.145036 2917.6621 -233.75066 0 100 -234.08573 -234.08573 58.18943 51.066665 56.500889 67.000736 -234.08573 0 200 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 201 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 Loop time of 0.252785 on 1 procs for 201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.750655158 -234.09005809 -234.09005809 Force two-norm initial, final = 6.75041 0.0686587 Force max component initial, final = 6.40278 0.0644587 Final line search alpha, max atom move = 2.4493e-06 1.57879e-07 Iterations, force evaluations = 201 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15687 | 0.15687 | 0.15687 | 0.0 | 62.06 Neigh | 0.07067 | 0.07067 | 0.07067 | 0.0 | 27.96 Comm | 0.0097942 | 0.0097942 | 0.0097942 | 0.0 | 3.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01542 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -234.19473 -234.19473 -232.2949 -2.4221748 -33.061709 -661.40082 -234.19473 0 257 -234.30619 -234.30619 -9.1147237 -2.0319675 -5.8761334 -19.43607 -234.30619 0 Loop time of 0.0843859 on 1 procs for 56 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194726073 -234.306193493 -234.306193493 Force two-norm initial, final = 1.52593 0.0571588 Force max component initial, final = 1.45364 0.0427681 Final line search alpha, max atom move = 2.72732e-06 1.16643e-07 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057286 | 0.057286 | 0.057286 | 0.0 | 67.89 Neigh | 0.018447 | 0.018447 | 0.018447 | 0.0 | 21.86 Comm | 0.0030055 | 0.0030055 | 0.0030055 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005647 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -234.21017 -234.21017 415.34911 -128.57804 551.3536 823.27177 -234.21017 0 300 -234.24029 -234.24029 -117.50093 -215.38024 -7.5892836 -129.53326 -234.24029 0 363 -234.24823 -234.24823 0.45809963 -2.7588057 5.8819336 -1.7488291 -234.24823 0 Loop time of 0.14459 on 1 procs for 106 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.210172238 -234.248234081 -234.248234081 Force two-norm initial, final = 2.22629 0.0221984 Force max component initial, final = 1.80704 0.0129135 Final line search alpha, max atom move = 2.36324e-05 3.05176e-07 Iterations, force evaluations = 106 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09388 | 0.09388 | 0.09388 | 0.0 | 64.93 Neigh | 0.035832 | 0.035832 | 0.035832 | 0.0 | 24.78 Comm | 0.0053654 | 0.0053654 | 0.0053654 | 0.0 | 3.71 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.08 Other | | 0.00938 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 89 Dangerous builds = 63 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363 -234.24813 -234.24813 2.3309627 -1.9160515 6.7236729 2.1852668 -234.24813 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363 -234.24813 -234.24813 2.3309627 -1.9160515 6.7236729 2.1852668 -234.24813 0 365 -234.24813 -234.24813 1.4852797 -2.5044973 5.6129855 1.3473509 -234.24813 0 Loop time of 0.0128438 on 1 procs for 2 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.248134074 -234.248134139 -234.248134139 Force two-norm initial, final = 0.0233234 0.0218188 Force max component initial, final = 0.0147711 0.0123311 Final line search alpha, max atom move = 2.47485e-05 3.05176e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01153 | 0.01153 | 0.01153 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.10 Other | | 0.0009818 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365 -234.24805 -234.24805 3.1880183 -1.7414517 6.3397717 4.9657349 -234.24805 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365 -234.24805 -234.24805 3.1880183 -1.7414517 6.3397717 4.9657349 -234.24805 0 366 -234.24805 -234.24805 3.1880183 -1.7414517 6.3397717 4.9657349 -234.24805 0 Loop time of 0.0155761 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.24805012 -234.24805012 -234.24805012 Force two-norm initial, final = 0.0249868 0.0249868 Force max component initial, final = 0.0139278 0.0139278 Final line search alpha, max atom move = 1.09557e-05 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012831 | 0.012831 | 0.012831 | 0.0 | 82.38 Neigh | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 6.67 Comm | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001253 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366 -234.24798 -234.24798 4.7286545 -1.0514341 6.9577838 8.2796137 -234.24798 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366 -234.24798 -234.24798 4.7286545 -1.0514341 6.9577838 8.2796137 -234.24798 0 367 -234.24798 -234.24798 4.7286545 -1.0514341 6.9577838 8.2796137 -234.24798 0 Loop time of 0.014117 on 1 procs for 1 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247981931 -234.247981931 -234.247981931 Force two-norm initial, final = 0.0296419 0.0296419 Force max component initial, final = 0.0181894 0.0181894 Final line search alpha, max atom move = 8.38884e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011982 | 0.011982 | 0.011982 | 0.0 | 84.88 Neigh | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 4.54 Comm | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.07 Other | | 0.001089 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 367 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367 -234.24793 -234.24793 6.0718294 -0.47640254 7.4321524 11.259738 -234.24793 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367 -234.24793 -234.24793 6.0718294 -0.47640254 7.4321524 11.259738 -234.24793 0 368 -234.24793 -234.24793 6.0718294 -0.47640254 7.4321524 11.259738 -234.24793 0 Loop time of 0.0121748 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247930056 -234.247930056 -234.247930056 Force two-norm initial, final = 0.0346378 0.0346378 Force max component initial, final = 0.0247364 0.0247364 Final line search alpha, max atom move = 6.16856e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010324 | 0.010324 | 0.010324 | 0.0 | 84.79 Neigh | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 5.20 Comm | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.10 Other | | 0.0008478 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 -234.24789 -234.24789 7.1532067 -0.096154501 7.7778686 13.777906 -234.24789 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 -234.24789 -234.24789 7.1532067 -0.096154501 7.7778686 13.777906 -234.24789 0 369 -234.24789 -234.24789 7.1532067 -0.096154501 7.7778686 13.777906 -234.24789 0 Loop time of 0.0119998 on 1 procs for 1 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 = -234.247894266 -234.247894266 -234.247894266 Force two-norm initial, final = 0.0392134 0.0392134 Force max component initial, final = 0.0302685 0.0302685 Final line search alpha, max atom move = 5.04114e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099859 | 0.0099859 | 0.0099859 | 0.0 | 83.22 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 6.52 Comm | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.07 Other | | 0.0008693 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 369 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369 -234.24787 -234.24787 8.0938133 0.1964297 8.0496422 16.035368 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369 -234.24787 -234.24787 8.0938133 0.1964297 8.0496422 16.035368 -234.24787 0 370 -234.24787 -234.24787 8.0938133 0.1964297 8.0496422 16.035368 -234.24787 0 Loop time of 0.0154591 on 1 procs for 1 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247874594 -234.247874594 -234.247874594 Force two-norm initial, final = 0.0434865 0.0434865 Force max component initial, final = 0.0352279 0.0352279 Final line search alpha, max atom move = 4.33145e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012789 | 0.012789 | 0.012789 | 0.0 | 82.73 Neigh | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 6.36 Comm | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001225 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 0 371 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 0 Loop time of 0.0140169 on 1 procs for 1 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247871208 -234.247871208 -234.247871208 Force two-norm initial, final = 0.0474143 0.0474143 Force max component initial, final = 0.0397619 0.0397619 Final line search alpha, max atom move = 3.83754e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011917 | 0.011917 | 0.011917 | 0.0 | 85.02 Neigh | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 4.81 Comm | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001034 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 -234.24788 -234.24788 9.561326 0.64960629 8.228078 19.806294 -234.24788 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 -234.24788 -234.24788 9.561326 0.64960629 8.228078 19.806294 -234.24788 0 372 -234.24788 -234.24788 9.561326 0.64960629 8.228078 19.806294 -234.24788 0 Loop time of 0.0124769 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247883986 -234.247883986 -234.247883986 Force two-norm initial, final = 0.0506897 0.0506897 Force max component initial, final = 0.0435122 0.0435122 Final line search alpha, max atom move = 3.50678e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010396 | 0.010396 | 0.010396 | 0.0 | 83.33 Neigh | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 6.64 Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.07 Other | | 0.0008824 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372 -234.24788 -234.24788 9.2313403 0.52787963 8.2190388 18.947102 -234.24788 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372 -234.24788 -234.24788 9.2313403 0.52787963 8.2190388 18.947102 -234.24788 0 373 -234.24788 -234.24788 9.2313403 0.52787963 8.2190388 18.947102 -234.24788 0 Loop time of 0.012367 on 1 procs for 1 steps with 116 atoms 129.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247875635 -234.247875635 -234.247875635 Force two-norm initial, final = 0.049044 0.049044 Force max component initial, final = 0.0416247 0.0416247 Final line search alpha, max atom move = 3.6658e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010507 | 0.010507 | 0.010507 | 0.0 | 84.96 Neigh | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 5.26 Comm | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.09 Other | | 0.0008671 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 0 374 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 0 Loop time of 0.0123141 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247871208 -234.247871208 -234.247871208 Force two-norm initial, final = 0.0474143 0.0474143 Force max component initial, final = 0.0397619 0.0397619 Final line search alpha, max atom move = 3.83754e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010446 | 0.010446 | 0.010446 | 0.0 | 84.83 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 5.43 Comm | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.10 Other | | 0.000854 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 -234.24787 -234.24787 8.5461499 0.37759259 8.1324802 17.128377 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 -234.24787 -234.24787 8.5461499 0.37759259 8.1324802 17.128377 -234.24787 0 375 -234.24787 -234.24787 8.5461499 0.37759259 8.1324802 17.128377 -234.24787 0 Loop time of 0.0136001 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870886 -234.247870886 -234.247870886 Force two-norm initial, final = 0.0455704 0.0455704 Force max component initial, final = 0.0376291 0.0376291 Final line search alpha, max atom move = 4.05505e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01156 | 0.01156 | 0.01156 | 0.0 | 85.00 Neigh | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 4.78 Comm | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.0009923 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 -234.24787 -234.24787 8.0938133 0.1964297 8.0496422 16.035368 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 -234.24787 -234.24787 8.0938133 0.1964297 8.0496422 16.035368 -234.24787 0 376 -234.24787 -234.24787 8.0938133 0.1964297 8.0496422 16.035368 -234.24787 0 Loop time of 0.0141449 on 1 procs for 1 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247874594 -234.247874594 -234.247874594 Force two-norm initial, final = 0.0434865 0.0434865 Force max component initial, final = 0.0352279 0.0352279 Final line search alpha, max atom move = 4.33145e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011993 | 0.011993 | 0.011993 | 0.0 | 84.79 Neigh | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 4.62 Comm | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.001094 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376 -234.24787 -234.24787 8.3173111 0.27734511 8.0956414 16.578947 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376 -234.24787 -234.24787 8.3173111 0.27734511 8.0956414 16.578947 -234.24787 0 377 -234.24787 -234.24787 8.3173111 0.27734511 8.0956414 16.578947 -234.24787 0 Loop time of 0.0123198 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247872227 -234.247872227 -234.247872227 Force two-norm initial, final = 0.044522 0.044522 Force max component initial, final = 0.0364221 0.0364221 Final line search alpha, max atom move = 4.18943e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010385 | 0.010385 | 0.010385 | 0.0 | 84.30 Neigh | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 5.37 Comm | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.07 Other | | 0.0009344 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377 -234.24787 -234.24787 8.5461499 0.37759259 8.1324802 17.128377 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377 -234.24787 -234.24787 8.5461499 0.37759259 8.1324802 17.128377 -234.24787 0 378 -234.24787 -234.24787 8.5461499 0.37759259 8.1324802 17.128377 -234.24787 0 Loop time of 0.0184929 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870886 -234.247870886 -234.247870886 Force two-norm initial, final = 0.0455704 0.0455704 Force max component initial, final = 0.0376291 0.0376291 Final line search alpha, max atom move = 4.05505e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015326 | 0.015326 | 0.015326 | 0.0 | 82.87 Neigh | 0.001019 | 0.001019 | 0.001019 | 0.0 | 5.51 Comm | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001575 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 0 379 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 0 Loop time of 0.013391 on 1 procs for 1 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870532 -234.247870532 -234.247870532 Force two-norm initial, final = 0.046557 0.046557 Force max component initial, final = 0.0387682 0.0387682 Final line search alpha, max atom move = 3.9359e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011096 | 0.011096 | 0.011096 | 0.0 | 82.86 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 7.21 Comm | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.0009422 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 379 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 0 380 -234.24787 -234.24787 8.9194042 0.4856274 8.1733903 18.099195 -234.24787 0 Loop time of 0.0139651 on 1 procs for 1 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247871208 -234.247871208 -234.247871208 Force two-norm initial, final = 0.0474143 0.0474143 Force max component initial, final = 0.0397619 0.0397619 Final line search alpha, max atom move = 3.83754e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011615 | 0.011615 | 0.011615 | 0.0 | 83.17 Neigh | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 6.19 Comm | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001077 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 -234.24787 -234.24787 8.8425726 0.48022281 8.1651555 17.88234 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 -234.24787 -234.24787 8.8425726 0.48022281 8.1651555 17.88234 -234.24787 0 381 -234.24787 -234.24787 8.8425726 0.48022281 8.1651555 17.88234 -234.24787 0 Loop time of 0.012289 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870738 -234.247870738 -234.247870738 Force two-norm initial, final = 0.0470033 0.0470033 Force max component initial, final = 0.0392855 0.0392855 Final line search alpha, max atom move = 3.88408e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010383 | 0.010383 | 0.010383 | 0.0 | 84.49 Neigh | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 5.64 Comm | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.06 Other | | 0.0008657 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 381 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 0 382 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 0 Loop time of 0.0122449 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870532 -234.247870532 -234.247870532 Force two-norm initial, final = 0.046557 0.046557 Force max component initial, final = 0.0387682 0.0387682 Final line search alpha, max atom move = 3.9359e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010367 | 0.010367 | 0.010367 | 0.0 | 84.66 Neigh | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 5.57 Comm | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.07 Other | | 0.0008533 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 -234.24787 -234.24787 8.6543263 0.42317777 8.1458739 17.393927 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 -234.24787 -234.24787 8.6543263 0.42317777 8.1458739 17.393927 -234.24787 0 383 -234.24787 -234.24787 8.6543263 0.42317777 8.1458739 17.393927 -234.24787 0 Loop time of 0.0173991 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870585 -234.247870585 -234.247870585 Force two-norm initial, final = 0.046076 0.046076 Force max component initial, final = 0.0382125 0.0382125 Final line search alpha, max atom move = 3.99314e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014379 | 0.014379 | 0.014379 | 0.0 | 82.64 Neigh | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 5.63 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001527 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383 -234.24787 -234.24787 8.7054039 0.44249883 8.1515696 17.522143 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383 -234.24787 -234.24787 8.7054039 0.44249883 8.1515696 17.522143 -234.24787 0 384 -234.24787 -234.24787 8.7054039 0.44249883 8.1515696 17.522143 -234.24787 0 Loop time of 0.0178859 on 1 procs for 1 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870527 -234.247870527 -234.247870527 Force two-norm initial, final = 0.0463199 0.0463199 Force max component initial, final = 0.0384942 0.0384942 Final line search alpha, max atom move = 3.96392e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014998 | 0.014998 | 0.014998 | 0.0 | 83.86 Neigh | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 4.63 Comm | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001553 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 384 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 0 385 -234.24787 -234.24787 8.7542217 0.45905415 8.1567487 17.646862 -234.24787 0 Loop time of 0.014915 on 1 procs for 1 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870532 -234.247870532 -234.247870532 Force two-norm initial, final = 0.046557 0.046557 Force max component initial, final = 0.0387682 0.0387682 Final line search alpha, max atom move = 3.9359e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012609 | 0.012609 | 0.012609 | 0.0 | 84.54 Neigh | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 4.40 Comm | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001188 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -234.24787 -234.24787 8.7302349 0.45133614 8.1542239 17.585145 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -234.24787 -234.24787 8.7302349 0.45133614 8.1542239 17.585145 -234.24787 0 386 -234.24787 -234.24787 8.7302349 0.45133614 8.1542239 17.585145 -234.24787 0 Loop time of 0.0122089 on 1 procs for 1 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870522 -234.247870522 -234.247870522 Force two-norm initial, final = 0.0464397 0.0464397 Force max component initial, final = 0.0386326 0.0386326 Final line search alpha, max atom move = 3.94972e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01034 | 0.01034 | 0.01034 | 0.0 | 84.69 Neigh | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 5.40 Comm | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.12 Other | | 0.0008364 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386 -234.24787 -234.24787 8.7054039 0.44249883 8.1515696 17.522143 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386 -234.24787 -234.24787 8.7054039 0.44249883 8.1515696 17.522143 -234.24787 0 387 -234.24787 -234.24787 8.7054039 0.44249883 8.1515696 17.522143 -234.24787 0 Loop time of 0.0122459 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870527 -234.247870527 -234.247870527 Force two-norm initial, final = 0.0463199 0.0463199 Force max component initial, final = 0.0384942 0.0384942 Final line search alpha, max atom move = 3.96392e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01041 | 0.01041 | 0.01041 | 0.0 | 85.01 Neigh | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 5.21 Comm | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.07 Other | | 0.0008605 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 -234.24787 -234.24787 8.7179249 0.44705742 8.152913 17.553804 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 -234.24787 -234.24787 8.7179249 0.44705742 8.152913 17.553804 -234.24787 0 388 -234.24787 -234.24787 8.7179249 0.44705742 8.152913 17.553804 -234.24787 0 Loop time of 0.013314 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870523 -234.247870523 -234.247870523 Force two-norm initial, final = 0.0463801 0.0463801 Force max component initial, final = 0.0385638 0.0385638 Final line search alpha, max atom move = 3.95677e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011269 | 0.011269 | 0.011269 | 0.0 | 84.64 Neigh | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 5.00 Comm | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.0009618 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 -234.24787 -234.24787 8.7302349 0.45133614 8.1542239 17.585145 -234.24787 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 -234.24787 -234.24787 8.7302349 0.45133614 8.1542239 17.585145 -234.24787 0 389 -234.24787 -234.24787 8.7302349 0.45133614 8.1542239 17.585145 -234.24787 0 Loop time of 0.0155621 on 1 procs for 1 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.247870522 -234.247870522 -234.247870522 Force two-norm initial, final = 0.0464397 0.0464397 Force max component initial, final = 0.0386326 0.0386326 Final line search alpha, max atom move = 3.94972e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013203 | 0.013203 | 0.013203 | 0.0 | 84.84 Neigh | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 4.18 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001224 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:00 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.94936 4.94936 4.94936 Created orthogonal box = (0 0 0) to (6.0617 3.49972 165.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.08226 6.99945 8.57254 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 = 9.82562 ghost atom cutoff = 9.82562 binsize = 4.91281, bins = 2 1 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -233.75066 -233.75066 953.79069 -28.145036 -28.145036 2917.6621 -233.75066 0 100 -234.08573 -234.08573 58.18943 51.066665 56.500889 67.000736 -234.08573 0 200 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 201 -234.09006 -234.09006 5.8948357 -5.2369854 -6.4945502 29.416043 -234.09006 0 Loop time of 0.264535 on 1 procs for 201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.750655158 -234.09005809 -234.09005809 Force two-norm initial, final = 6.75041 0.0686587 Force max component initial, final = 6.40278 0.0644587 Final line search alpha, max atom move = 2.4493e-06 1.57879e-07 Iterations, force evaluations = 201 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16294 | 0.16294 | 0.16294 | 0.0 | 61.60 Neigh | 0.074708 | 0.074708 | 0.074708 | 0.0 | 28.24 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 3.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01665 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -234.19473 -234.19473 -232.2949 -2.4221748 -33.061709 -661.40082 -234.19473 0 257 -234.30619 -234.30619 -9.1147237 -2.0319675 -5.8761334 -19.43607 -234.30619 0 Loop time of 0.076616 on 1 procs for 56 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.194726073 -234.306193493 -234.306193493 Force two-norm initial, final = 1.52593 0.0571588 Force max component initial, final = 1.45364 0.0427681 Final line search alpha, max atom move = 2.72732e-06 1.16643e-07 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051462 | 0.051462 | 0.051462 | 0.0 | 67.17 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 22.95 Comm | 0.0027947 | 0.0027947 | 0.0027947 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004776 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -234.29314 -234.29314 108.62662 18.035884 15.988244 291.85572 -234.29314 0 300 -234.30091 -234.30091 12.957333 4.4349511 17.179043 17.258005 -234.30091 0 301 -234.30091 -234.30091 12.957333 4.4349511 17.179043 17.258005 -234.30091 0 Loop time of 0.0709438 on 1 procs for 44 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.293142613 -234.300909783 -234.300909783 Force two-norm initial, final = 0.646699 0.0612386 Force max component initial, final = 0.640608 0.0378643 Final line search alpha, max atom move = 2.09215e-06 7.92178e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044257 | 0.044257 | 0.044257 | 0.0 | 62.38 Neigh | 0.019915 | 0.019915 | 0.019915 | 0.0 | 28.07 Comm | 0.0026898 | 0.0026898 | 0.0026898 | 0.0 | 3.79 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.004001 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 54 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 : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301 -234.21597 -234.21597 383.66234 -111.76677 546.89496 715.85882 -234.21597 0 400 -234.24446 -234.24446 -49.489655 -67.618581 -64.320895 -16.529488 -234.24446 0 409 -234.24456 -234.24456 6.704238 9.8802645 7.7217501 2.5106994 -234.24456 0 Loop time of 0.146073 on 1 procs for 108 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.215967013 -234.244557711 -234.244557711 Force two-norm initial, final = 2.02383 0.0299502 Force max component initial, final = 1.57158 0.021734 Final line search alpha, max atom move = 1.13299e-05 2.46245e-07 Iterations, force evaluations = 108 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092425 | 0.092425 | 0.092425 | 0.0 | 63.27 Neigh | 0.039093 | 0.039093 | 0.039093 | 0.0 | 26.76 Comm | 0.0054584 | 0.0054584 | 0.0054584 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.08 Other | | 0.008954 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 101 Dangerous builds = 70 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 -234.24453 -234.24453 7.0265552 10.082639 7.9037025 3.0933238 -234.24453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 -234.24453 -234.24453 7.0265552 10.082639 7.9037025 3.0933238 -234.24453 0 410 -234.24453 -234.24453 7.0265552 10.082639 7.9037025 3.0933238 -234.24453 0 Loop time of 0.01109 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244530129 -234.244530129 -234.244530129 Force two-norm initial, final = 0.0307542 0.0307542 Force max component initial, final = 0.0221535 0.0221535 Final line search alpha, max atom move = 6.88777e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099587 | 0.0099587 | 0.0099587 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.13 Other | | 0.0008054 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -234.24452 -234.24452 7.1618333 10.160382 7.9783939 3.3467243 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -234.24452 -234.24452 7.1618333 10.160382 7.9783939 3.3467243 -234.24452 0 411 -234.24452 -234.24452 7.1618333 10.160382 7.9783939 3.3467243 -234.24452 0 Loop time of 0.0129771 on 1 procs for 1 steps with 116 atoms 123.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244517095 -234.244517095 -234.244517095 Force two-norm initial, final = 0.0311101 0.0311101 Force max component initial, final = 0.0223243 0.0223243 Final line search alpha, max atom move = 6.83506e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011615 | 0.011615 | 0.011615 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.12 Other | | 0.001018 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -234.24452 -234.24452 7.0700976 10.065466 7.9139009 3.2309255 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -234.24452 -234.24452 7.0700976 10.065466 7.9139009 3.2309255 -234.24452 0 412 -234.24452 -234.24452 7.0700976 10.065466 7.9139009 3.2309255 -234.24452 0 Loop time of 0.0110919 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244518974 -234.244518974 -234.244518974 Force two-norm initial, final = 0.0308396 0.0308396 Force max component initial, final = 0.0221157 0.0221157 Final line search alpha, max atom move = 6.89952e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009928 | 0.009928 | 0.009928 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.07 Other | | 0.0008609 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 -234.24452 -234.24452 7.1350259 10.122957 7.9558371 3.3262833 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 -234.24452 -234.24452 7.1350259 10.122957 7.9558371 3.3262833 -234.24452 0 413 -234.24452 -234.24452 7.1350259 10.122957 7.9558371 3.3262833 -234.24452 0 Loop time of 0.0111151 on 1 procs for 1 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516198 -234.244516198 -234.244516198 Force two-norm initial, final = 0.0310211 0.0310211 Force max component initial, final = 0.0222421 0.0222421 Final line search alpha, max atom move = 6.86033e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010007 | 0.010007 | 0.010007 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.17 Other | | 0.0008147 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413 -234.24452 -234.24452 7.1618333 10.160382 7.9783939 3.3467243 -234.24452 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413 -234.24452 -234.24452 7.1618333 10.160382 7.9783939 3.3467243 -234.24452 0 414 -234.24452 -234.24452 7.1618333 10.160382 7.9783939 3.3467243 -234.24452 0 Loop time of 0.0111232 on 1 procs for 1 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244517095 -234.244517095 -234.244517095 Force two-norm initial, final = 0.0311101 0.0311101 Force max component initial, final = 0.0223243 0.0223243 Final line search alpha, max atom move = 6.83506e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099964 | 0.0099964 | 0.0099964 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.13 Other | | 0.0008342 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 414 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414 -234.24452 -234.24452 7.1620425 10.15618 7.9734213 3.3565258 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414 -234.24452 -234.24452 7.1620425 10.15618 7.9734213 3.3565258 -234.24452 0 415 -234.24452 -234.24452 7.1620425 10.15618 7.9734213 3.3565258 -234.24452 0 Loop time of 0.012146 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516172 -234.244516172 -234.244516172 Force two-norm initial, final = 0.0311065 0.0311065 Force max component initial, final = 0.0223151 0.0223151 Final line search alpha, max atom move = 6.83789e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010869 | 0.010869 | 0.010869 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.16 Other | | 0.0009556 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415 -234.24452 -234.24452 7.1350259 10.122957 7.9558371 3.3262833 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415 -234.24452 -234.24452 7.1350259 10.122957 7.9558371 3.3262833 -234.24452 0 416 -234.24452 -234.24452 7.1350259 10.122957 7.9558371 3.3262833 -234.24452 0 Loop time of 0.0127509 on 1 procs for 1 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516198 -234.244516198 -234.244516198 Force two-norm initial, final = 0.0310211 0.0310211 Force max component initial, final = 0.0222421 0.0222421 Final line search alpha, max atom move = 6.86033e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01141 | 0.01141 | 0.01141 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.12 Other | | 0.0009937 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 417 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 Loop time of 0.0113389 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516068 -234.244516068 -234.244516068 Force two-norm initial, final = 0.0310747 0.0310747 Force max component initial, final = 0.0222885 0.0222885 Final line search alpha, max atom move = 6.84604e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010168 | 0.010168 | 0.010168 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.09 Other | | 0.0008748 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417 -234.24452 -234.24452 7.1620425 10.15618 7.9734213 3.3565258 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417 -234.24452 -234.24452 7.1620425 10.15618 7.9734213 3.3565258 -234.24452 0 418 -234.24452 -234.24452 7.1620425 10.15618 7.9734213 3.3565258 -234.24452 0 Loop time of 0.011116 on 1 procs for 1 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516172 -234.244516172 -234.244516172 Force two-norm initial, final = 0.0311065 0.0311065 Force max component initial, final = 0.0223151 0.0223151 Final line search alpha, max atom move = 6.83789e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099769 | 0.0099769 | 0.0099769 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.10 Other | | 0.0008476 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418 -234.24452 -234.24452 7.1581464 10.151271 7.9696884 3.3534797 -234.24452 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418 -234.24452 -234.24452 7.1581464 10.151271 7.9696884 3.3534797 -234.24452 0 419 -234.24452 -234.24452 7.1581464 10.151271 7.9696884 3.3534797 -234.24452 0 Loop time of 0.0139589 on 1 procs for 1 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516091 -234.244516091 -234.244516091 Force two-norm initial, final = 0.0310936 0.0310936 Force max component initial, final = 0.0223043 0.0223043 Final line search alpha, max atom move = 6.8412e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012339 | 0.012339 | 0.012339 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.001201 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 420 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 Loop time of 0.0149419 on 1 procs for 1 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516068 -234.244516068 -234.244516068 Force two-norm initial, final = 0.0310747 0.0310747 Force max component initial, final = 0.0222885 0.0222885 Final line search alpha, max atom move = 6.84604e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013239 | 0.013239 | 0.013239 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001304 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420 -234.24452 -234.24452 7.144715 10.134957 7.9605915 3.3385969 -234.24452 0 Loop time of 1.19209e-05 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-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420 -234.24452 -234.24452 7.144715 10.134957 7.9605915 3.3385969 -234.24452 0 421 -234.24452 -234.24452 7.144715 10.134957 7.9605915 3.3385969 -234.24452 0 Loop time of 0.0111442 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516104 -234.244516104 -234.244516104 Force two-norm initial, final = 0.0310512 0.0310512 Force max component initial, final = 0.0222684 0.0222684 Final line search alpha, max atom move = 6.85221e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099702 | 0.0099702 | 0.0099702 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.14 Other | | 0.0008426 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 421 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421 -234.24452 -234.24452 7.1486476 10.139769 7.9628753 3.3432986 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421 -234.24452 -234.24452 7.1486476 10.139769 7.9628753 3.3432986 -234.24452 0 422 -234.24452 -234.24452 7.1486476 10.139769 7.9628753 3.3432986 -234.24452 0 Loop time of 0.0122869 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516079 -234.244516079 -234.244516079 Force two-norm initial, final = 0.0310634 0.0310634 Force max component initial, final = 0.022279 0.022279 Final line search alpha, max atom move = 6.84896e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010922 | 0.010922 | 0.010922 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.13 Other | | 0.001037 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 423 -234.24452 -234.24452 7.1522238 10.144098 7.9652334 3.3473396 -234.24452 0 Loop time of 0.015063 on 1 procs for 1 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516068 -234.244516068 -234.244516068 Force two-norm initial, final = 0.0310747 0.0310747 Force max component initial, final = 0.0222885 0.0222885 Final line search alpha, max atom move = 6.84604e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013353 | 0.013353 | 0.013353 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001314 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423 -234.24452 -234.24452 7.1554406 10.147978 7.9675653 3.3507788 -234.24452 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423 -234.24452 -234.24452 7.1554406 10.147978 7.9675653 3.3507788 -234.24452 0 424 -234.24452 -234.24452 7.1554406 10.147978 7.9675653 3.3507788 -234.24452 0 Loop time of 0.012665 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.244516072 -234.244516072 -234.244516072 Force two-norm initial, final = 0.031085 0.031085 Force max component initial, final = 0.022297 0.022297 Final line search alpha, max atom move = 6.84342e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011312 | 0.011312 | 0.011312 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.11 Other | | 0.001018 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00 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 ***********************************************************